About 2-[4-[2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperazin-1-yl]acetonitrile
2-[4-[2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperazin-1-yl]acetonitrile (PubChem CID 135553240) has the molecular formula C27H28ClN7O2
and a molecular weight of 518.02 g/mol. Its IUPAC name is 2-[4-[2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperazin-1-yl]acetonitrile.
Molecular Properties
| Compound Name | 2-[4-[2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperazin-1-yl]acetonitrile |
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| PubChem CID | 135553240 |
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| Molecular Formula | C27H28ClN7O2 |
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| Molecular Weight | 518.02 g/mol |
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| Exact Mass | 517.20 |
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| IUPAC Name | 2-[4-[2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperazin-1-yl]acetonitrile |
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| SMILES | Cc1cc(N2CCN(CC#N)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 |
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| InChI | InChI=1S/C27H28ClN7O2/c1-17-13-20(35-11-9-34(8-6-29)10-12-35)15-22-25(17)33-26(32-22)24-21(5-7-30-27(24)37)31-16-23(36)18-3-2-4-19(28)14-18/h2-5,7,13-15,23,36H,8-12,16H2,1H3,(H,32,33)(H2,30,31,37)/t23-/m1/s1 |
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| InChIKey | BKRADANXACAJKT-HSZRJFAPSA-N |
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| XLogP | 3.67 |
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| TPSA | 124.07 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 518.02 |
| LogP ≤ 5 | 3.67 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanamide', 'substructure': 'N/A'} |
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Analyze 2-[4-[2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperazin-1-yl]acetonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperazin-1-yl]acetonitrile (CID 135553240) is 2-[4-[2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperazin-1-yl]acetonitrile is Cc1cc(N2CCN(CC#N)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12.
What is the InChIKey of 2-[4-[2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperazin-1-yl]acetonitrile?
The InChIKey is BKRADANXACAJKT-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H28ClN7O2/c1-17-13-20(35-11-9-34(8-6-29)10-12-35)15-22-25(17)33-26(32-22)24-21(5-7-30-27(24)37)31-16-23(36)18-3-2-4-19(28)14-18/h2-5,7,13-15,23,36H,8-12,16H2,1H3,(H,32,33)(H2,30,31,37)/t23-/m1/s1.
What are the key properties of 2-[4-[2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperazin-1-yl]acetonitrile?
2-[4-[2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperazin-1-yl]acetonitrile has a molecular weight of 518.02 g/mol, XLogP of 3.67, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 135553240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).