About 5-(2-methoxyethylamino)-3-methyl-7-[4-[(1-methylpiperidin-4-yl)amino]-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one
5-(2-methoxyethylamino)-3-methyl-7-[4-[(1-methylpiperidin-4-yl)amino]-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66958766) has the molecular formula C24H32N6O4S
and a molecular weight of 500.63 g/mol. Its IUPAC name is 5-(2-methoxyethylamino)-3-methyl-7-[4-[(1-methylpiperidin-4-yl)amino]-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one.
Molecular Properties
| Compound Name | 5-(2-methoxyethylamino)-3-methyl-7-[4-[(1-methylpiperidin-4-yl)amino]-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one |
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| PubChem CID | 66958766 |
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| Molecular Formula | C24H32N6O4S |
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| Molecular Weight | 500.63 g/mol |
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| Exact Mass | 500.22 |
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| IUPAC Name | 5-(2-methoxyethylamino)-3-methyl-7-[4-[(1-methylpiperidin-4-yl)amino]-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one |
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| SMILES | COCCNc1nc(-c2ccc(NC3CCN(C)CC3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12 |
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| InChI | InChI=1S/C24H32N6O4S/c1-29-10-7-17(8-11-29)27-18-6-5-16(13-21(18)35(4,32)33)19-14-20-22(24(31)30(2)15-26-20)23(28-19)25-9-12-34-3/h5-6,13-15,17,27H,7-12H2,1-4H3,(H,25,28) |
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| InChIKey | QRLHSTTVLUVDLQ-UHFFFAOYSA-N |
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| XLogP | 1.96 |
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| TPSA | 118.45 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 500.63 |
| LogP ≤ 5 | 1.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-(2-methoxyethylamino)-3-methyl-7-[4-[(1-methylpiperidin-4-yl)amino]-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-(2-methoxyethylamino)-3-methyl-7-[4-[(1-methylpiperidin-4-yl)amino]-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one (CID 66958766) is 5-(2-methoxyethylamino)-3-methyl-7-[4-[(1-methylpiperidin-4-yl)amino]-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2-methoxyethylamino)-3-methyl-7-[4-[(1-methylpiperidin-4-yl)amino]-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(2-methoxyethylamino)-3-methyl-7-[4-[(1-methylpiperidin-4-yl)amino]-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one is COCCNc1nc(-c2ccc(NC3CCN(C)CC3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12.
What is the InChIKey of 5-(2-methoxyethylamino)-3-methyl-7-[4-[(1-methylpiperidin-4-yl)amino]-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is QRLHSTTVLUVDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O4S/c1-29-10-7-17(8-11-29)27-18-6-5-16(13-21(18)35(4,32)33)19-14-20-22(24(31)30(2)15-26-20)23(28-19)25-9-12-34-3/h5-6,13-15,17,27H,7-12H2,1-4H3,(H,25,28).
What are the key properties of 5-(2-methoxyethylamino)-3-methyl-7-[4-[(1-methylpiperidin-4-yl)amino]-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one?
5-(2-methoxyethylamino)-3-methyl-7-[4-[(1-methylpiperidin-4-yl)amino]-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 500.63 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethylamino)-3-methyl-7-[4-[(1-methylpiperidin-4-yl)amino]-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66958766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).