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| CAS No.: | 915769-50-5 |
|---|---|
| Name: | Dovitinib |
| Molecular Structure: | |
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| Formula: | C21H21FN6O.C3H6O3.H2O |
| Molecular Weight: | 500.53 |
| Synonyms: | 4-Amino-5-fluoro-3-[6-(4-methyl-1-piperazinyl)-1H-benzimidazol-2-yl]-2(1H)-quinolinone 2-hydroxypropanoate hydrate (1:1:1); |
| EINECS: | 691-732-5 |
| PSA: | 160.80000 |
| LogP: | 2.51610 |
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- 915769-50-5
4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2(1H)-one mono 2-hydroxypropanoate hydrate
| Conditions | Yield |
|---|---|
| With water In ethanol at 20℃; for 42h; Purification / work up; | |
| at 120℃; for 5h; Neat (no solvent); | |
| With water In butanone at 20℃; for 21h; Purification / work up; | |
| With water In acetonitrile at 50℃; for 24h; Purification / work up; |
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Specification
1. Introduction of Dovitinib
Dovitinib, with the IUPAC name of (3E)-4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-ylidene]quinolin-2-one, is one kind of white crystalline powder, odorless, little bitter taste. The classification code is treatment of cancer. Additionally, Dovitinib is used as research reagent.
2. Properties of Dovitinib
The other characteristics of this product can be summarized as: (1)H-Bond Donor: 6; (2)H-Bond Acceptor: 11; (3)Rotatable Bond Count: 2; (4)Tautomer Count: 36; (5)Exact Mass: 500.218346; (6)MonoIsotopic Mass: 500.218346; (7)Topological Polar Surface Area: 145; (8)Heavy Atom Count: 36; (9)Complexity: 952; (10)Undefined Atom StereoCenter Count: 1; (11)Defined Bond StereoCenter Count: 1; (12)Covalently-Bonded Unit Count: 3.
3. Structure Descriptors of Dovitinib
You could convert the following datas into the molecular structure:
1). SMILES:CC(C(=O)O)O.CN1CCN(CC1)c2ccc3c(c2)[nH]c(n3)c4c(c5c(cccc5F)[nH]c4=O)N.O
2). InChI:InChI=1/C21H21FN6O.C3H6O3.H2O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29;1-2(4)3(5)6;/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29);2,4H,1H3,(H,5,6);1H2.