About 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-[(2-fluorophenyl)methyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-[(2-fluorophenyl)methyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 71557571) has the molecular formula C30H26ClFN6O2
and a molecular weight of 557.03 g/mol. Its IUPAC name is 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-[(2-fluorophenyl)methyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one.
Molecular Properties
| Compound Name | 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-[(2-fluorophenyl)methyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one |
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| PubChem CID | 71557571 |
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| Molecular Formula | C30H26ClFN6O2 |
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| Molecular Weight | 557.03 g/mol |
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| Exact Mass | 556.18 |
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| IUPAC Name | 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-[(2-fluorophenyl)methyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one |
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| SMILES | Cc1cncc(-c2ccc(-c3cc4cnc(NC5CCOCC5)nc4n(Cc4ccccc4F)c3=O)c(Cl)c2)n1 |
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| InChI | InChI=1S/C30H26ClFN6O2/c1-18-14-33-16-27(35-18)19-6-7-23(25(31)13-19)24-12-21-15-34-30(36-22-8-10-40-11-9-22)37-28(21)38(29(24)39)17-20-4-2-3-5-26(20)32/h2-7,12-16,22H,8-11,17H2,1H3,(H,34,36,37) |
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| InChIKey | RXBVKTLCQBSGAV-UHFFFAOYSA-N |
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| XLogP | 5.66 |
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| TPSA | 94.82 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 557.03 |
| LogP ≤ 5 | 5.66 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-[(2-fluorophenyl)methyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-[(2-fluorophenyl)methyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one (CID 71557571) is 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-[(2-fluorophenyl)methyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-[(2-fluorophenyl)methyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-[(2-fluorophenyl)methyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one is Cc1cncc(-c2ccc(-c3cc4cnc(NC5CCOCC5)nc4n(Cc4ccccc4F)c3=O)c(Cl)c2)n1.
What is the InChIKey of 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-[(2-fluorophenyl)methyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is RXBVKTLCQBSGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN6O2/c1-18-14-33-16-27(35-18)19-6-7-23(25(31)13-19)24-12-21-15-34-30(36-22-8-10-40-11-9-22)37-28(21)38(29(24)39)17-20-4-2-3-5-26(20)32/h2-7,12-16,22H,8-11,17H2,1H3,(H,34,36,37).
What are the key properties of 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-[(2-fluorophenyl)methyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one?
6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-[(2-fluorophenyl)methyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 557.03 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-[(2-fluorophenyl)methyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71557571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).