About 4-[2-(4-benzylpiperazin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
4-[2-(4-benzylpiperazin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 22225342) has the molecular formula C34H31F3N6O2
and a molecular weight of 612.66 g/mol. Its IUPAC name is 4-[2-(4-benzylpiperazin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide.
Molecular Properties
| Compound Name | 4-[2-(4-benzylpiperazin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide |
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| PubChem CID | 22225342 |
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| Molecular Formula | C34H31F3N6O2 |
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| Molecular Weight | 612.66 g/mol |
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| Exact Mass | 612.25 |
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| IUPAC Name | 4-[2-(4-benzylpiperazin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide |
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| SMILES | Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1ccc(=O)n2-c1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)cc1 |
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| InChI | InChI=1S/C34H31F3N6O2/c1-23-29-15-16-30(44)43(31(29)40-33(39-23)42-19-17-41(18-20-42)22-25-5-3-2-4-6-25)28-13-9-26(10-14-28)32(45)38-21-24-7-11-27(12-8-24)34(35,36)37/h2-16H,17-22H2,1H3,(H,38,45) |
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| InChIKey | DLVMSRPKQBVOJO-UHFFFAOYSA-N |
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| XLogP | 5.36 |
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| TPSA | 83.36 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 612.66 |
| LogP ≤ 5 | 5.36 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-(4-benzylpiperazin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-[2-(4-benzylpiperazin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (CID 22225342) is 4-[2-(4-benzylpiperazin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[2-(4-benzylpiperazin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-[2-(4-benzylpiperazin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide is Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1ccc(=O)n2-c1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[2-(4-benzylpiperazin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is DLVMSRPKQBVOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3N6O2/c1-23-29-15-16-30(44)43(31(29)40-33(39-23)42-19-17-41(18-20-42)22-25-5-3-2-4-6-25)28-13-9-26(10-14-28)32(45)38-21-24-7-11-27(12-8-24)34(35,36)37/h2-16H,17-22H2,1H3,(H,38,45).
What are the key properties of 4-[2-(4-benzylpiperazin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
4-[2-(4-benzylpiperazin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 612.66 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzylpiperazin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 22225342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).