About 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
2-[4-(4-methylpiperazin-1-yl)anilino]-8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 18375333) has the molecular formula C32H29F3N6O
and a molecular weight of 570.62 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.
Molecular Properties
| Compound Name | 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one |
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| PubChem CID | 18375333 |
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| Molecular Formula | C32H29F3N6O |
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| Molecular Weight | 570.62 g/mol |
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| Exact Mass | 570.24 |
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| IUPAC Name | 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one |
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| SMILES | CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(C(c5ccccc5)c5ccccc5C(F)(F)F)c4n3)cc2)CC1 |
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| InChI | InChI=1S/C32H29F3N6O/c1-39-17-19-40(20-18-39)25-14-12-24(13-15-25)37-31-36-21-23-11-16-28(42)41(30(23)38-31)29(22-7-3-2-4-8-22)26-9-5-6-10-27(26)32(33,34)35/h2-16,21,29H,17-20H2,1H3,(H,36,37,38) |
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| InChIKey | VNGONGVLKDJDKC-UHFFFAOYSA-N |
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| XLogP | 5.94 |
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| TPSA | 66.29 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 570.62 |
| LogP ≤ 5 | 5.94 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 18375333) is 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(C(c5ccccc5)c5ccccc5C(F)(F)F)c4n3)cc2)CC1.
What is the InChIKey of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is VNGONGVLKDJDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N6O/c1-39-17-19-40(20-18-39)25-14-12-24(13-15-25)37-31-36-21-23-11-16-28(42)41(30(23)38-31)29(22-7-3-2-4-8-22)26-9-5-6-10-27(26)32(33,34)35/h2-16,21,29H,17-20H2,1H3,(H,36,37,38).
What are the key properties of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
2-[4-(4-methylpiperazin-1-yl)anilino]-8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 570.62 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 18375333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).