About 4-[[[2-(dimethylamino)-6-methylquinazolin-4-yl]amino]methyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide
4-[[[2-(dimethylamino)-6-methylquinazolin-4-yl]amino]methyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide (PubChem CID 56954141) has the molecular formula C31H35FN6O
and a molecular weight of 526.66 g/mol. Its IUPAC name is 4-[[[2-(dimethylamino)-6-methylquinazolin-4-yl]amino]methyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide.
Molecular Properties
| Compound Name | 4-[[[2-(dimethylamino)-6-methylquinazolin-4-yl]amino]methyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide |
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| PubChem CID | 56954141 |
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| Molecular Formula | C31H35FN6O |
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| Molecular Weight | 526.66 g/mol |
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| Exact Mass | 526.29 |
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| IUPAC Name | 4-[[[2-(dimethylamino)-6-methylquinazolin-4-yl]amino]methyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide |
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| SMILES | Cc1ccc2nc(N(C)C)nc(NCc3ccc(C(=O)NC4CCN(Cc5ccc(F)cc5)CC4)cc3)c2c1 |
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| InChI | InChI=1S/C31H35FN6O/c1-21-4-13-28-27(18-21)29(36-31(35-28)37(2)3)33-19-22-5-9-24(10-6-22)30(39)34-26-14-16-38(17-15-26)20-23-7-11-25(32)12-8-23/h4-13,18,26H,14-17,19-20H2,1-3H3,(H,34,39)(H,33,35,36) |
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| InChIKey | WHQVOTXBLAETFF-UHFFFAOYSA-N |
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| XLogP | 5.15 |
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| TPSA | 73.39 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 526.66 |
| LogP ≤ 5 | 5.15 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[[2-(dimethylamino)-6-methylquinazolin-4-yl]amino]methyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide?
The IUPAC name of 4-[[[2-(dimethylamino)-6-methylquinazolin-4-yl]amino]methyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide (CID 56954141) is 4-[[[2-(dimethylamino)-6-methylquinazolin-4-yl]amino]methyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 4-[[[2-(dimethylamino)-6-methylquinazolin-4-yl]amino]methyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide?
The canonical SMILES for 4-[[[2-(dimethylamino)-6-methylquinazolin-4-yl]amino]methyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide is Cc1ccc2nc(N(C)C)nc(NCc3ccc(C(=O)NC4CCN(Cc5ccc(F)cc5)CC4)cc3)c2c1.
What is the InChIKey of 4-[[[2-(dimethylamino)-6-methylquinazolin-4-yl]amino]methyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide?
The InChIKey is WHQVOTXBLAETFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O/c1-21-4-13-28-27(18-21)29(36-31(35-28)37(2)3)33-19-22-5-9-24(10-6-22)30(39)34-26-14-16-38(17-15-26)20-23-7-11-25(32)12-8-23/h4-13,18,26H,14-17,19-20H2,1-3H3,(H,34,39)(H,33,35,36).
What are the key properties of 4-[[[2-(dimethylamino)-6-methylquinazolin-4-yl]amino]methyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide?
4-[[[2-(dimethylamino)-6-methylquinazolin-4-yl]amino]methyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide has a molecular weight of 526.66 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(dimethylamino)-6-methylquinazolin-4-yl]amino]methyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 56954141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).