About N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide
N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide (PubChem CID 127051445) has the molecular formula C29H29N9O
and a molecular weight of 519.61 g/mol. Its IUPAC name is N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-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-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide |
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| PubChem CID | 127051445 |
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| Molecular Formula | C29H29N9O |
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| Molecular Weight | 519.61 g/mol |
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| Exact Mass | 519.25 |
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| IUPAC Name | N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-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)CC5)c4)cnc3N)nc3ccccc32)c1 |
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| InChI | InChI=1S/C29H29N9O/c1-3-26(39)33-20-7-6-8-22(15-20)38-25-10-5-4-9-23(25)35-29(38)27-28(30)31-17-24(34-27)19-16-32-37(18-19)21-11-13-36(2)14-12-21/h3-10,15-18,21H,1,11-14H2,2H3,(H2,30,31)(H,33,39) |
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| InChIKey | OGPNYMLUGVWOAK-UHFFFAOYSA-N |
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| XLogP | 4.32 |
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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 | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 519.61 |
| LogP ≤ 5 | 4.32 |
| 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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Frequently Asked Questions
What is the IUPAC name of N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-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-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide (CID 127051445) is N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-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-methylpiperidin-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-methylpiperidin-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)CC5)c4)cnc3N)nc3ccccc32)c1.
What is the InChIKey of N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide?
The InChIKey is OGPNYMLUGVWOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N9O/c1-3-26(39)33-20-7-6-8-22(15-20)38-25-10-5-4-9-23(25)35-29(38)27-28(30)31-17-24(34-27)19-16-32-37(18-19)21-11-13-36(2)14-12-21/h3-10,15-18,21H,1,11-14H2,2H3,(H2,30,31)(H,33,39).
What are the key properties of N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide?
N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide has a molecular weight of 519.61 g/mol, XLogP of 4.32, 6 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-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 127051445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).