Basic information
- Name:
Riociguat
- CAS No.:
625115-55-1
- Molecular Structure:
- Formula:
- C20H19FN8O2
- Molecular Weight:
- 422.42
- Synonyms:
- BAY 632521;BAY 63-2521;Carbamicacid, [4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-5-pyrimidinyl]methyl-,methyl ester (9CI);N-[4,6-Diamino-2-[1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-5-pyrimidinyl]-N-methylcarbamic acid methyl ester;Methyl {4,6-diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-5-pyrimidinyl}methylcarbamate;Carbamic acid,N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-5-pyrimidinyl]-N-methyl-,methyl ester;
- Density:
- 1.513 g/cm3
- Boiling Point:
- 567.202 °C at 760 mmHg
- Flash Point:
- 296.833 °C
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Specification
The Riociguat, with the CAS registry number 625115-55-1, is also known as N-[4,6-Diamino-2-[1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-5-pyrimidinyl]-N-methylcarbamic acid methyl ester. This chemical's molecular formula is C20H19FN8O2 and molecular weight is 422.42. What's more, its systematic name is Methyl {4,6-diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-5-pyrimidinyl}methylcarbamate.
Physical properties of Riociguat are: (1)ACD/LogP: -0.314; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -0.32; (4)ACD/LogD (pH 7.4): -0.31; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 16.06; (8)ACD/KOC (pH 7.4): 16.07; (9)#H bond acceptors: 10; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 138.07 Å2; (13)Index of Refraction: 1.719; (14)Molar Refractivity: 110.222 cm3; (15)Molar Volume: 279.166 cm3; (16)Polarizability: 43.696×10-24cm3; (17)Surface Tension: 60.62 dyne/cm; (18)Density: 1.513 g/cm3; (19)Flash Point: 296.833 °C; (20)Enthalpy of Vaporization: 85.151 kJ/mol; (21)Boiling Point: 567.202 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)N(c1c(nc(nc1N)c3nn(c2ncccc23)Cc4ccccc4F)N)
(2)Std. InChI: InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26)
(3)Std. InChIKey: WXXSNCNJFUAIDG-UHFFFAOYSA-N