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Riociguat
CAS: 625115-55-1 | C20H19FN8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
625115-55-1
Molecular Formula:
C20H19FN8O2
Molecular Mass:
422.42 g/mol
Names and Synonyms:
Riociguat
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
Carbamic acid, [4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-5-pyrimidinyl]methyl-, methyl ester
Riociguat
BAY 632521
BAY 63-2521
Methyl [4,6-diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]methylcarbamate
Adempas
Methyl N-[4,6-diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-5-pyrimidinyl]-N-(methyl)carbamate
Identifiers:
SMILES:
COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c1=N
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 422.42 g/mol | CAS Common Chemistry |
| 422.4240000000001 g/mol | RDKit | |
| 422.1615000680001 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)N(C=1C(=NC(=NC1N)C2=NN(C=3N=CC=CC23)CC=4C=CC=CC4F)N)C | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=WXXSNCNJFUAIDG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Riociguat | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 138.8 Ų | RDKit |
| LogP | 2.2730699999999997 | RDKit |
| Molar Refractivity | 111.6868 | RDKit |
