About 7-chloro-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
7-chloro-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146254463) has the molecular formula C24H25ClFN5O2
and a molecular weight of 469.95 g/mol. Its IUPAC name is 7-chloro-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one.
Molecular Properties
| Compound Name | 7-chloro-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one |
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| PubChem CID | 146254463 |
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| Molecular Formula | C24H25ClFN5O2 |
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| Molecular Weight | 469.95 g/mol |
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| Exact Mass | 469.17 |
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| IUPAC Name | 7-chloro-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one |
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| SMILES | C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3nc(Cl)c(F)cc23)[C@@H](C)C1 |
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| InChI | InChI=1S/C24H25ClFN5O2/c1-5-20(32)29-10-11-30(15(4)13-29)22-17-12-18(26)21(25)27-23(17)31(24(33)28-22)19-9-7-6-8-16(19)14(2)3/h5-9,12,14-15H,1,10-11,13H2,2-4H3/t15-/m0/s1 |
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| InChIKey | IEEHAGSEDPCZLY-HNNXBMFYSA-N |
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| XLogP | 3.92 |
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| TPSA | 71.33 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 469.95 |
| LogP ≤ 5 | 3.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 7-chloro-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 7-chloro-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 7-chloro-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 146254463) is 7-chloro-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 7-chloro-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 7-chloro-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3nc(Cl)c(F)cc23)[C@@H](C)C1.
What is the InChIKey of 7-chloro-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is IEEHAGSEDPCZLY-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H25ClFN5O2/c1-5-20(32)29-10-11-30(15(4)13-29)22-17-12-18(26)21(25)27-23(17)31(24(33)28-22)19-9-7-6-8-16(19)14(2)3/h5-9,12,14-15H,1,10-11,13H2,2-4H3/t15-/m0/s1.
What are the key properties of 7-chloro-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?
7-chloro-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 469.95 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146254463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).