About 6-chloro-7-(2-fluorophenyl)-1-(2-methoxy-2-methylpropyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
6-chloro-7-(2-fluorophenyl)-1-(2-methoxy-2-methylpropyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 151762562) has the molecular formula C25H27ClFN5O3
and a molecular weight of 499.97 g/mol. Its IUPAC name is 6-chloro-7-(2-fluorophenyl)-1-(2-methoxy-2-methylpropyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one.
Molecular Properties
| Compound Name | 6-chloro-7-(2-fluorophenyl)-1-(2-methoxy-2-methylpropyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one |
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| PubChem CID | 151762562 |
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| Molecular Formula | C25H27ClFN5O3 |
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| Molecular Weight | 499.97 g/mol |
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| Exact Mass | 499.18 |
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| IUPAC Name | 6-chloro-7-(2-fluorophenyl)-1-(2-methoxy-2-methylpropyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one |
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| SMILES | C=CC(=O)N1CCN(c2nc(=O)n(CC(C)(C)OC)c3nc(-c4ccccc4F)c(Cl)cc23)CC1 |
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| InChI | InChI=1S/C25H27ClFN5O3/c1-5-20(33)30-10-12-31(13-11-30)22-17-14-18(26)21(16-8-6-7-9-19(16)27)28-23(17)32(24(34)29-22)15-25(2,3)35-4/h5-9,14H,1,10-13,15H2,2-4H3 |
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| InChIKey | RQWGPLMOJVUFCX-UHFFFAOYSA-N |
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| XLogP | 3.51 |
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| TPSA | 80.56 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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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 | 499.97 |
| LogP ≤ 5 | 3.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-chloro-7-(2-fluorophenyl)-1-(2-methoxy-2-methylpropyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-chloro-7-(2-fluorophenyl)-1-(2-methoxy-2-methylpropyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one (CID 151762562) is 6-chloro-7-(2-fluorophenyl)-1-(2-methoxy-2-methylpropyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-chloro-7-(2-fluorophenyl)-1-(2-methoxy-2-methylpropyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-chloro-7-(2-fluorophenyl)-1-(2-methoxy-2-methylpropyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(CC(C)(C)OC)c3nc(-c4ccccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 6-chloro-7-(2-fluorophenyl)-1-(2-methoxy-2-methylpropyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is RQWGPLMOJVUFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5O3/c1-5-20(33)30-10-12-31(13-11-30)22-17-14-18(26)21(16-8-6-7-9-19(16)27)28-23(17)32(24(34)29-22)15-25(2,3)35-4/h5-9,14H,1,10-13,15H2,2-4H3.
What are the key properties of 6-chloro-7-(2-fluorophenyl)-1-(2-methoxy-2-methylpropyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one?
6-chloro-7-(2-fluorophenyl)-1-(2-methoxy-2-methylpropyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 499.97 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2-fluorophenyl)-1-(2-methoxy-2-methylpropyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 151762562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).