About N-[3-[2-[3-amino-6-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide
N-[3-[2-[3-amino-6-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide (PubChem CID 127052096) has the molecular formula C30H32N10O
and a molecular weight of 548.66 g/mol. Its IUPAC name is N-[3-[2-[3-amino-6-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[3-[2-[3-amino-6-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide |
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| PubChem CID | 127052096 |
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| Molecular Formula | C30H32N10O |
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| Molecular Weight | 548.66 g/mol |
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| Exact Mass | 548.28 |
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| IUPAC Name | N-[3-[2-[3-amino-6-[1-[2-(4-methylpiperazin-1-yl)ethyl]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(CCN5CCN(C)CC5)c4)cnc3N)nc3ccccc32)c1 |
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| InChI | InChI=1S/C30H32N10O/c1-3-27(41)34-22-7-6-8-23(17-22)40-26-10-5-4-9-24(26)36-30(40)28-29(31)32-19-25(35-28)21-18-33-39(20-21)16-15-38-13-11-37(2)12-14-38/h3-10,17-20H,1,11-16H2,2H3,(H2,31,32)(H,34,41) |
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| InChIKey | LJPDEFDDANVUMG-UHFFFAOYSA-N |
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| XLogP | 3.30 |
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| TPSA | 123.02 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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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 | 548.66 |
| LogP ≤ 5 | 3.30 |
| 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-[3-[2-[3-amino-6-[1-[2-(4-methylpiperazin-1-yl)ethyl]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-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[3-amino-6-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide (CID 127052096) is N-[3-[2-[3-amino-6-[1-[2-(4-methylpiperazin-1-yl)ethyl]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-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[3-amino-6-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(CCN5CCN(C)CC5)c4)cnc3N)nc3ccccc32)c1.
What is the InChIKey of N-[3-[2-[3-amino-6-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide?
The InChIKey is LJPDEFDDANVUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N10O/c1-3-27(41)34-22-7-6-8-23(17-22)40-26-10-5-4-9-24(26)36-30(40)28-29(31)32-19-25(35-28)21-18-33-39(20-21)16-15-38-13-11-37(2)12-14-38/h3-10,17-20H,1,11-16H2,2H3,(H2,31,32)(H,34,41).
What are the key properties of N-[3-[2-[3-amino-6-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide?
N-[3-[2-[3-amino-6-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide has a molecular weight of 548.66 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[3-amino-6-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 127052096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).