About N-[3-[2-[3-amino-6-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide
N-[3-[2-[3-amino-6-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide (PubChem CID 127052414) has the molecular formula C31H33N9O
and a molecular weight of 547.67 g/mol. Its IUPAC name is N-[3-[2-[3-amino-6-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[3-[2-[3-amino-6-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide |
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| PubChem CID | 127052414 |
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| Molecular Formula | C31H33N9O |
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| Molecular Weight | 547.67 g/mol |
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| Exact Mass | 547.28 |
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| IUPAC Name | N-[3-[2-[3-amino-6-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C(C)C)CC5)c4)cnc3N)nc3ccccc32)c1 |
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| InChI | InChI=1S/C31H33N9O/c1-4-28(41)35-22-8-7-9-24(16-22)40-27-11-6-5-10-25(27)37-31(40)29-30(32)33-18-26(36-29)21-17-34-39(19-21)23-12-14-38(15-13-23)20(2)3/h4-11,16-20,23H,1,12-15H2,2-3H3,(H2,32,33)(H,35,41) |
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| InChIKey | VAQTZTINFQWWJP-UHFFFAOYSA-N |
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| XLogP | 5.10 |
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| TPSA | 119.78 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 547.67 |
| LogP ≤ 5 | 5.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze N-[3-[2-[3-amino-6-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[3-[2-[3-amino-6-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[3-amino-6-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide (CID 127052414) is N-[3-[2-[3-amino-6-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[3-amino-6-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[3-amino-6-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C(C)C)CC5)c4)cnc3N)nc3ccccc32)c1.
What is the InChIKey of N-[3-[2-[3-amino-6-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide?
The InChIKey is VAQTZTINFQWWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N9O/c1-4-28(41)35-22-8-7-9-24(16-22)40-27-11-6-5-10-25(27)37-31(40)29-30(32)33-18-26(36-29)21-17-34-39(19-21)23-12-14-38(15-13-23)20(2)3/h4-11,16-20,23H,1,12-15H2,2-3H3,(H2,32,33)(H,35,41).
What are the key properties of N-[3-[2-[3-amino-6-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide?
N-[3-[2-[3-amino-6-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide has a molecular weight of 547.67 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[3-amino-6-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 127052414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).