About 1-benzyl-N-[4-[[[6-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
1-benzyl-N-[4-[[[6-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide (PubChem CID 25026716) has the molecular formula C38H42N8O
and a molecular weight of 626.81 g/mol. Its IUPAC name is 1-benzyl-N-[4-[[[6-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide.
Molecular Properties
| Compound Name | 1-benzyl-N-[4-[[[6-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide |
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| PubChem CID | 25026716 |
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| Molecular Formula | C38H42N8O |
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| Molecular Weight | 626.81 g/mol |
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| Exact Mass | 626.35 |
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| IUPAC Name | 1-benzyl-N-[4-[[[6-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide |
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| SMILES | Cc1ccc2nc(N3CCN(c4ccccn4)CC3)nc(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)c2c1 |
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| InChI | InChI=1S/C38H42N8O/c1-28-10-15-34-33(25-28)36(43-38(42-34)46-23-21-45(22-24-46)35-9-5-6-18-39-35)40-26-29-11-13-32(14-12-29)41-37(47)31-16-19-44(20-17-31)27-30-7-3-2-4-8-30/h2-15,18,25,31H,16-17,19-24,26-27H2,1H3,(H,41,47)(H,40,42,43) |
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| InChIKey | ZXYCQQUTZMYJFK-UHFFFAOYSA-N |
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| XLogP | 6.12 |
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| TPSA | 89.52 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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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 | 626.81 |
| LogP ≤ 5 | 6.12 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-benzyl-N-[4-[[[6-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-benzyl-N-[4-[[[6-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide (CID 25026716) is 1-benzyl-N-[4-[[[6-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-[[[6-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-[[[6-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide is Cc1ccc2nc(N3CCN(c4ccccn4)CC3)nc(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)c2c1.
What is the InChIKey of 1-benzyl-N-[4-[[[6-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The InChIKey is ZXYCQQUTZMYJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N8O/c1-28-10-15-34-33(25-28)36(43-38(42-34)46-23-21-45(22-24-46)35-9-5-6-18-39-35)40-26-29-11-13-32(14-12-29)41-37(47)31-16-19-44(20-17-31)27-30-7-3-2-4-8-30/h2-15,18,25,31H,16-17,19-24,26-27H2,1H3,(H,41,47)(H,40,42,43).
What are the key properties of 1-benzyl-N-[4-[[[6-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
1-benzyl-N-[4-[[[6-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide has a molecular weight of 626.81 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[4-[[[6-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 25026716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).