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Cas Database |
| Name |
Avanafil |
EINECS | N/A |
| CAS No. | 330784-47-9 | Density | 1.373 g/cm3 |
| PSA | 125.39000 | LogP | 2.96070 |
| Solubility | N/A | Melting Point |
150-152 °C |
| Formula | C23H26ClN7O3 | Boiling Point | N/A |
| Molecular Weight | 483.958 | Flash Point | N/A |
| Transport Information | N/A | Appearance | White solid |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
(S)-2-(2-Hydroxymethyl-1-pyrrolidinyl)-4-(3-chloro-4-methoxybenzylamino)-5-[(2-pyrimidinylmethyl)carbamoyl]pyrimidine;TA 1790; |
Article Data | 20 |
Avanafil Synthetic route
- 330785-84-7
4-{[(3-chloro-4-methoxyphenyl)methyl]amino}-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid
- 75985-45-4
2-aminomethylpyrimidine
- 330784-47-9
avanafil
| Conditions | Yield |
|---|---|
| With dicyclohexyl-carbodiimide; 1-hydroxy-1,2,3-benzotriazine-4(3H)-one In N,N-dimethyl-formamide at 0℃; Temperature; | 99% |
| With 5, 10, 15, 20-tetrakis[4-(dihydroxyboryl)phenyl]-21H,23H-porphine In toluene for 16h; Time; Reflux; Green chemistry; | 91.2% |
| With benzotriazol-1-ol; dicyclohexyl-carbodiimide In dimethyl sulfoxide at 20℃; for 4h; | 90% |
| With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In DMF (N,N-dimethyl-formamide) at 20℃; for 8h; |
- 23356-96-9
(S)-1-Pyrrolidin-2-yl-methanol
- 330784-47-9
avanafil
| Conditions | Yield |
|---|---|
| With triethylamine In tetrahydrofuran at 20℃; for 20h; | 97.2% |
- 23356-96-9
(S)-1-Pyrrolidin-2-yl-methanol
- 330784-47-9
avanafil
| Conditions | Yield |
|---|---|
| With 1H-imidazole In toluene at 20℃; for 18h; Solvent; Reagent/catalyst; | 97% |
| With triethylamine at 20 - 30℃; for 1h; Solvent; | 1.1 g |
| Conditions | Yield |
|---|---|
| With N-ethyl-N,N-diisopropylamine In chloroform at 50℃; Temperature; | 90.5% |
| With N-ethyl-N,N-diisopropylamine In isopropyl alcohol at 20℃; for 5h; | 87.5% |
| With N-ethyl-N,N-diisopropylamine In dichloromethane at 0℃; Temperature; Green chemistry; | 87% |
| Conditions | Yield |
|---|---|
| Stage #1: ethyl (S)-4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)tetrahydropyrrole-1-yl)-5-pyrimidinecarboxylate With dimethyl sulfoxide; citric acid; sodium hydroxide In water for 15h; Stage #2: 2-aminomethylpyrimidine With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide for 8h; | 87% |
| In dichloromethane at 20℃; | 44% |
- 23356-96-9
(S)-1-Pyrrolidin-2-yl-methanol
- 330784-47-9
avanafil
| Conditions | Yield |
|---|---|
| Stage #1: 6-(3-chloro-4-methoxy-benzylamino)-1,2-dihydropyrimidin-2-one-5-(N-2-methylpyrimidinyl)formamide With (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile at 20 - 60℃; for 24h; Inert atmosphere; Stage #2: (S)-1-Pyrrolidin-2-yl-methanol With sodium hydride In tetrahydrofuran at 65℃; for 5h; | 81.3% |
- 330784-47-9
avanafil
| Conditions | Yield |
|---|---|
| Stage #1: 4-[(3-chloro-4-methoxybenzyl)amino]-2-[2-(hydroxymethyl)-1-pyrrolidinyl]pyrimidine With bromine; sodium hydroxide for 0.0833333h; Microwave irradiation; Stage #2: N-(2-methylpyrimidine)methanamide With tris(2,4-di-t-butyl)phenoxy phosphazene; sodium methylate; nickel diacetate In 1,2-dimethoxyethane at 120℃; for 10h; Inert atmosphere; | 81.1% |
- 330785-84-7
4-{[(3-chloro-4-methoxyphenyl)methyl]amino}-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid
- 330784-47-9
avanafil
| Conditions | Yield |
|---|---|
| With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 15 - 25℃; | 67% |
- 1246834-64-9
2-aminomethylpyrimidine acetate
- 23356-96-9
(S)-1-Pyrrolidin-2-yl-methanol
- 41965-95-1
(3-chloro-4-methoxyphenyl)methylamine hydrogen chloride
- 2972-52-3
2,4-dichloropyrimidine-5-carbonyl chloride
- 330784-47-9
avanafil
| Conditions | Yield |
|---|---|
| Stage #1: 2-aminomethylpyrimidine acetate; 2,4-dichloropyrimidine-5-carbonyl chloride With triethylamine In dichloromethane for 1h; Cooling with ice; Stage #2: (3-chloro-4-methoxyphenyl)methylamine hydrogen chloride With triethylamine In dichloromethane for 2h; Stage #3: (S)-1-Pyrrolidin-2-yl-methanol In dichloromethane at 20℃; | 64% |
| Conditions | Yield |
|---|---|
| With triethylamine In dichloromethane at 20℃; | 64% |
Avanafil Specification
The Avanafil with the CAS number 330784-47-9 is also called 5-Pyrimidinecarboxamide,4-[[(3-chloro-4-methoxyphenyl)methyl]amino]-2-[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]-N-(2-pyrimidinylmethyl)-. The IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide. Its molecular formula is C23H26ClN7O3. The classification code is Treatment of erectile dysfunction.
The properties of the Avanafil are: (1)ACD/LogP: 1.84; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 6; (7)ACD/KOC (pH 5.5): 9; (8)ACD/KOC (pH 7.4): 124; (9)#H bond acceptors: 10; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 125.39 Å2; (13)Index of Refraction: 1.651; (14)Molar Refractivity: 128.832 cm3; (15)Molar Volume: 352.588 cm3; (16)Polarizability: 51.073×10-24cm3; (17)Surface Tension: 69.965 dyne/cm.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1c(OC)ccc(c1)CNc3nc(ncc3C(=O)NCc2ncccn2)N4[C@@H](CCC4)CO
(2)InChI: InChI=1/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m0/s1
(3)InChIKey: WEAJZXNPAWBCOA-INIZCTEOBD
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