Name: PHA-680632
SKU: 398493-79-3

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Basic Information

Molecular Structure:
CAS No.:	398493-79-3
Name:	PHA-680632

Formula:	C₂₈H₃₅N₇O₂
Molecular Weight:	501.62
Synonyms:	N-(2,6-Diethylphenyl)-4,6-dihydro-3-[[4-(4-methyl-1-piperazinyl)benzoyl]amino]pyrrolo[3,4-c]pyrazole-5(1H)-carboxamide;
Density:	1.294 g/cm³
Melting Point:	240-242 °C
Boiling Point:	709 °C at 760 mmHg
Flash Point:	382.6 °C
PSA:	96.60000
LogP:	4.17310

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Specification

The CAS register number of N-(2,6-Diethylphenyl)-4,6-dihydro-3-[[4-(4-methyl-1-piperazinyl)benzoyl]amino]pyrrolo[3,4-c]pyrazole-5(1H)-carboxamide is 398493-79-3. The systematic name about this chemical is N-(2,6-diethylphenyl)-3-{[4-(4-methylpiperazin-1-yl)benzoyl]amino}-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxamide.

Physical properties about N-(2,6-Diethylphenyl)-4,6-dihydro-3-[[4-(4-methyl-1-piperazinyl)benzoyl]amino]pyrrolo[3,4-c]pyrazole-5(1H)-carboxamide are: (1)ACD/LogP: 2.36; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.29; (4)ACD/LogD (pH 7.4): 1.94; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 14.01; (7)ACD/KOC (pH 5.5): 3.88; (8)ACD/KOC (pH 7.4): 174.95; (9)#H bond acceptors: 9; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 68.16Å²; (13)Index of Refraction: 1.676; (14)Molar Refractivity: 145.81 cm³; (15)Molar Volume: 387.5 cm³; (16)Polarizability: 57.8x10^-24cm³; (17)Surface Tension: 66.5 dyne/cm; (18)Enthalpy of Vaporization: 103.69 kJ/mol; (19)Boiling Point: 709 °C at 760 mmHg; (20)Vapour Pressure: 5.98E-20 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1c(cccc1CC)CC)N5Cc2c(c(nn2)NC(=O)c3ccc(cc3)N4CCN(C)CC4)C5
(2)InChI: InChI=1/C28H35N7O2/c1-4-19-7-6-8-20(5-2)25(19)29-28(37)35-17-23-24(18-35)31-32-26(23)30-27(36)21-9-11-22(12-10-21)34-15-13-33(3)14-16-34/h6-12H,4-5,13-18H2,1-3H3,(H,29,37)(H2,30,31,32,36)
(3)InChIKey: OBWNXGOQPLDDPS-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C28H35N7O2/c1-4-19-7-6-8-20(5-2)25(19)29-28(37)35-17-23-24(18-35)31-32-26(23)30-27(36)21-9-11-22(12-10-21)34-15-13-33(3)14-16-34/h6-12H,4-5,13-18H2,1-3H3,(H,29,37)(H2,30,31,32,36)
(5)Std. InChIKey: OBWNXGOQPLDDPS-UHFFFAOYSA-N