About (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-yl-4-pyridin-4-ylpiperazine-1-carboxamide
(3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-yl-4-pyridin-4-ylpiperazine-1-carboxamide (PubChem CID 45486796) has the molecular formula C33H31N9O
and a molecular weight of 569.67 g/mol. Its IUPAC name is (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-yl-4-pyridin-4-ylpiperazine-1-carboxamide.
Molecular Properties
| Compound Name | (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-yl-4-pyridin-4-ylpiperazine-1-carboxamide |
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| PubChem CID | 45486796 |
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| Molecular Formula | C33H31N9O |
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| Molecular Weight | 569.67 g/mol |
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| Exact Mass | 569.27 |
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| IUPAC Name | (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-yl-4-pyridin-4-ylpiperazine-1-carboxamide |
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| SMILES | C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@@H]1CN(C(=O)Nc2cccc3ccccc23)CCN1c1ccncc1 |
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| InChI | InChI=1S/C33H31N9O/c1-23(37-32-35-18-15-31(39-32)42-22-36-28-10-4-5-12-29(28)42)30-21-40(19-20-41(30)25-13-16-34-17-14-25)33(43)38-27-11-6-8-24-7-2-3-9-26(24)27/h2-18,22-23,30H,19-21H2,1H3,(H,38,43)(H,35,37,39)/t23-,30-/m0/s1 |
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| InChIKey | AWFMMMYPYHZILD-JHOBJCJYSA-N |
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| XLogP | 5.59 |
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| TPSA | 104.10 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 569.67 |
| LogP ≤ 5 | 5.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-yl-4-pyridin-4-ylpiperazine-1-carboxamide?
The IUPAC name of (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-yl-4-pyridin-4-ylpiperazine-1-carboxamide (CID 45486796) is (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-yl-4-pyridin-4-ylpiperazine-1-carboxamide.
What is the SMILES notation for (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-yl-4-pyridin-4-ylpiperazine-1-carboxamide?
The canonical SMILES for (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-yl-4-pyridin-4-ylpiperazine-1-carboxamide is C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@@H]1CN(C(=O)Nc2cccc3ccccc23)CCN1c1ccncc1.
What is the InChIKey of (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-yl-4-pyridin-4-ylpiperazine-1-carboxamide?
The InChIKey is AWFMMMYPYHZILD-JHOBJCJYSA-N. The full InChI is InChI=1S/C33H31N9O/c1-23(37-32-35-18-15-31(39-32)42-22-36-28-10-4-5-12-29(28)42)30-21-40(19-20-41(30)25-13-16-34-17-14-25)33(43)38-27-11-6-8-24-7-2-3-9-26(24)27/h2-18,22-23,30H,19-21H2,1H3,(H,38,43)(H,35,37,39)/t23-,30-/m0/s1.
What are the key properties of (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-yl-4-pyridin-4-ylpiperazine-1-carboxamide?
(3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-yl-4-pyridin-4-ylpiperazine-1-carboxamide has a molecular weight of 569.67 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-naphthalen-1-yl-4-pyridin-4-ylpiperazine-1-carboxamide is sourced from PubChem (CID 45486796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).