About 1-benzyl-N-[4-[[[7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
1-benzyl-N-[4-[[[7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide (PubChem CID 68942385) has the molecular formula C37H41N9O
and a molecular weight of 627.80 g/mol. Its IUPAC name is 1-benzyl-N-[4-[[[7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide.
Molecular Properties
| Compound Name | 1-benzyl-N-[4-[[[7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide |
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| PubChem CID | 68942385 |
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| Molecular Formula | C37H41N9O |
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| Molecular Weight | 627.80 g/mol |
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| Exact Mass | 627.34 |
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| IUPAC Name | 1-benzyl-N-[4-[[[7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide |
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| SMILES | Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N3CCN(c4ncccn4)CC3)nc2c1 |
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| InChI | InChI=1S/C37H41N9O/c1-27-8-13-32-33(24-27)42-37(46-22-20-45(21-23-46)36-38-16-5-17-39-36)43-34(32)40-25-28-9-11-31(12-10-28)41-35(47)30-14-18-44(19-15-30)26-29-6-3-2-4-7-29/h2-13,16-17,24,30H,14-15,18-23,25-26H2,1H3,(H,41,47)(H,40,42,43) |
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| InChIKey | CXCCXQJROQTCHJ-UHFFFAOYSA-N |
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| XLogP | 5.52 |
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| TPSA | 102.41 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 627.80 |
| LogP ≤ 5 | 5.52 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 1-benzyl-N-[4-[[[7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-benzyl-N-[4-[[[7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide (CID 68942385) is 1-benzyl-N-[4-[[[7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-[[[7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-[[[7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide is Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N3CCN(c4ncccn4)CC3)nc2c1.
What is the InChIKey of 1-benzyl-N-[4-[[[7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The InChIKey is CXCCXQJROQTCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N9O/c1-27-8-13-32-33(24-27)42-37(46-22-20-45(21-23-46)36-38-16-5-17-39-36)43-34(32)40-25-28-9-11-31(12-10-28)41-35(47)30-14-18-44(19-15-30)26-29-6-3-2-4-7-29/h2-13,16-17,24,30H,14-15,18-23,25-26H2,1H3,(H,41,47)(H,40,42,43).
What are the key properties of 1-benzyl-N-[4-[[[7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
1-benzyl-N-[4-[[[7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide has a molecular weight of 627.80 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[4-[[[7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 68942385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).