About 7-(2-chlorophenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
7-(2-chlorophenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 156805786) has the molecular formula C30H30ClFN6O4S
and a molecular weight of 625.13 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.
Molecular Properties
| Compound Name | 7-(2-chlorophenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one |
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| PubChem CID | 156805786 |
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| Molecular Formula | C30H30ClFN6O4S |
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| Molecular Weight | 625.13 g/mol |
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| Exact Mass | 624.17 |
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| IUPAC Name | 7-(2-chlorophenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one |
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| SMILES | C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)ccnc3S(C)(=O)=O)c3nc(-c4ccccc4Cl)c(F)cc23)[C@@H](C)C1 |
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| InChI | InChI=1S/C30H30ClFN6O4S/c1-6-24(39)36-13-14-37(18(4)16-36)27-21-15-23(32)25(20-9-7-8-10-22(20)31)34-28(21)38(30(40)35-27)26-19(17(2)3)11-12-33-29(26)43(5,41)42/h6-12,15,17-18H,1,13-14,16H2,2-5H3/t18-/m0/s1 |
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| InChIKey | VMVYKDRLVCGTGJ-SFHVURJKSA-N |
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| XLogP | 4.39 |
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| TPSA | 118.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 625.13 |
| LogP ≤ 5 | 4.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 7-(2-chlorophenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 7-(2-chlorophenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 7-(2-chlorophenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 156805786) is 7-(2-chlorophenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 7-(2-chlorophenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 7-(2-chlorophenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)ccnc3S(C)(=O)=O)c3nc(-c4ccccc4Cl)c(F)cc23)[C@@H](C)C1.
What is the InChIKey of 7-(2-chlorophenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is VMVYKDRLVCGTGJ-SFHVURJKSA-N. The full InChI is InChI=1S/C30H30ClFN6O4S/c1-6-24(39)36-13-14-37(18(4)16-36)27-21-15-23(32)25(20-9-7-8-10-22(20)31)34-28(21)38(30(40)35-27)26-19(17(2)3)11-12-33-29(26)43(5,41)42/h6-12,15,17-18H,1,13-14,16H2,2-5H3/t18-/m0/s1.
What are the key properties of 7-(2-chlorophenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
7-(2-chlorophenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 625.13 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 156805786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).