About N-[5-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]-2-methoxyphenyl]prop-2-enamide
N-[5-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]-2-methoxyphenyl]prop-2-enamide (PubChem CID 127050549) has the molecular formula C30H31N9O2
and a molecular weight of 549.64 g/mol. Its IUPAC name is N-[5-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]-2-methoxyphenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[5-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]-2-methoxyphenyl]prop-2-enamide |
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| PubChem CID | 127050549 |
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| Molecular Formula | C30H31N9O2 |
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| Molecular Weight | 549.64 g/mol |
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| Exact Mass | 549.26 |
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| IUPAC Name | N-[5-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]-2-methoxyphenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cc(-n2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3ccccc32)ccc1OC |
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| InChI | InChI=1S/C30H31N9O2/c1-4-27(40)34-23-15-21(9-10-26(23)41-3)39-25-8-6-5-7-22(25)36-30(39)28-29(31)32-17-24(35-28)19-16-33-38(18-19)20-11-13-37(2)14-12-20/h4-10,15-18,20H,1,11-14H2,2-3H3,(H2,31,32)(H,34,40) |
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| InChIKey | KRWMYQAXGQFDBY-UHFFFAOYSA-N |
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| XLogP | 4.33 |
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| TPSA | 129.01 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 549.64 |
| LogP ≤ 5 | 4.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze N-[5-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]-2-methoxyphenyl]prop-2-enamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[5-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]-2-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]-2-methoxyphenyl]prop-2-enamide (CID 127050549) is N-[5-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]-2-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]-2-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]-2-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(-n2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3ccccc32)ccc1OC.
What is the InChIKey of N-[5-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]-2-methoxyphenyl]prop-2-enamide?
The InChIKey is KRWMYQAXGQFDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N9O2/c1-4-27(40)34-23-15-21(9-10-26(23)41-3)39-25-8-6-5-7-22(25)36-30(39)28-29(31)32-17-24(35-28)19-16-33-38(18-19)20-11-13-37(2)14-12-20/h4-10,15-18,20H,1,11-14H2,2-3H3,(H2,31,32)(H,34,40).
What are the key properties of N-[5-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]-2-methoxyphenyl]prop-2-enamide?
N-[5-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]-2-methoxyphenyl]prop-2-enamide has a molecular weight of 549.64 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]-2-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 127050549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).