About N-[3-[[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]methyl]phenyl]prop-2-enamide
N-[3-[[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]methyl]phenyl]prop-2-enamide (PubChem CID 127048991) has the molecular formula C30H31N9O
and a molecular weight of 533.64 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]methyl]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]methyl]phenyl]prop-2-enamide |
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| PubChem CID | 127048991 |
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| Molecular Formula | C30H31N9O |
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| Molecular Weight | 533.64 g/mol |
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| Exact Mass | 533.27 |
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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]methyl]phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cccc(Cn2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3ccccc32)c1 |
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| InChI | InChI=1S/C30H31N9O/c1-3-27(40)34-22-8-6-7-20(15-22)18-38-26-10-5-4-9-24(26)36-30(38)28-29(31)32-17-25(35-28)21-16-33-39(19-21)23-11-13-37(2)14-12-23/h3-10,15-17,19,23H,1,11-14,18H2,2H3,(H2,31,32)(H,34,40) |
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| InChIKey | USSKRCQDDVHMIX-UHFFFAOYSA-N |
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| XLogP | 4.38 |
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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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 533.64 |
| LogP ≤ 5 | 4.38 |
| 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]methyl]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]methyl]phenyl]prop-2-enamide (CID 127048991) is N-[3-[[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]methyl]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]methyl]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]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Cn2c(-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]methyl]phenyl]prop-2-enamide?
The InChIKey is USSKRCQDDVHMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N9O/c1-3-27(40)34-22-8-6-7-20(15-22)18-38-26-10-5-4-9-24(26)36-30(38)28-29(31)32-17-25(35-28)21-16-33-39(19-21)23-11-13-37(2)14-12-23/h3-10,15-17,19,23H,1,11-14,18H2,2H3,(H2,31,32)(H,34,40).
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]methyl]phenyl]prop-2-enamide?
N-[3-[[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 533.64 g/mol, XLogP of 4.38, 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-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 127048991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).