About 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 137278741) has the molecular formula C29H27ClFN5O3
and a molecular weight of 548.02 g/mol. Its IUPAC name is 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one.
Molecular Properties
| Compound Name | 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one |
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| PubChem CID | 137278741 |
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| Molecular Formula | C29H27ClFN5O3 |
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| Molecular Weight | 548.02 g/mol |
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| Exact Mass | 547.18 |
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| IUPAC Name | 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one |
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| SMILES | C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3CCC)c3nc(-c4c(O)cccc4F)c(Cl)cc23)CC1 |
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| InChI | InChI=1S/C29H27ClFN5O3/c1-3-8-18-9-5-6-11-22(18)36-28-19(17-20(30)26(32-28)25-21(31)10-7-12-23(25)37)27(33-29(36)39)35-15-13-34(14-16-35)24(38)4-2/h4-7,9-12,17,37H,2-3,8,13-16H2,1H3 |
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| InChIKey | RLZGJBFGDTWVGY-UHFFFAOYSA-N |
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| XLogP | 4.73 |
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| TPSA | 91.56 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 548.02 |
| LogP ≤ 5 | 4.73 |
| H-Bond Donors ≤ 5 | 1 |
| 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-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 137278741) is 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3CCC)c3nc(-c4c(O)cccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is RLZGJBFGDTWVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5O3/c1-3-8-18-9-5-6-11-22(18)36-28-19(17-20(30)26(32-28)25-21(31)10-7-12-23(25)37)27(33-29(36)39)35-15-13-34(14-16-35)24(38)4-2/h4-7,9-12,17,37H,2-3,8,13-16H2,1H3.
What are the key properties of 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one?
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 548.02 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 137278741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).