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Molecule
Veliparib
CAS: 912444-00-9 · C13H16N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 912444-00-9
- Molecular Formula
- C13H16N4O
- Molecular Mass
- 244.30 g/mol
Identifiers
CAS Registry Number
912444-00-9
SMILES
C[C@]1(c2nc3cccc(C(=N)O)c3[nH]2)CCCN1
InChI Key
JNAHVYVRKWKWKQ-CYBMUJFWSA-N
InChI
InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
Names and Synonyms
- Veliparib Synonym
- 1H-Benzimidazole-7-carboxamide, 2-[(2R)-2-methyl-2-pyrrolidinyl]- Synonym
- 1H-Benzimidazole-4-carboxamide, 2-[(2R)-2-methyl-2-pyrrolidinyl]- Synonym
- 2-[(2R)-2-Methyl-2-pyrrolidinyl]-1H-benzimidazole-7-carboxamide Synonym
- A 861695 Synonym
- ABT 888 Synonym
- Veliparib Synonym
- Veliparib ER Synonym
- 2-[(2R)-2-Methylpyrrolidin-2-yl]-1H-1,3-benzodiazole-4-carboxamide Synonym
- 2-[(2R)-2-Methylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.30 g/mol | CAS Common Chemistry |
| 244.29799999999997 g/mol | RDKit | |
| 244.298 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC=CC=2N=C(NC21)C3(NCCC3)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JNAHVYVRKWKWKQ-CYBMUJFWSA-N | CAS Common Chemistry |
| Name | Veliparib | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 84.78999999999999 Ų | RDKit |
| 84.79 Ų | RDKit | |
| LogP | 2.04487 | RDKit |
| 2.0449 | RDKit | |
| Molar Refractivity | 70.13990000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 244.132411132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 244.30 g/mol. Edit any field — others recompute live.
