8-(6-amino-2-oxohexyl)-6-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one

C27H30ClN7O4 — CID 159965063

About 8-(6-amino-2-oxohexyl)-6-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one

8-(6-amino-2-oxohexyl)-6-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159965063) has the molecular formula C27H30ClN7O4 and a molecular weight of 552.04 g/mol. Its IUPAC name is 8-(6-amino-2-oxohexyl)-6-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-(6-amino-2-oxohexyl)-6-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159965063
• Molecular Formula: C27H30ClN7O4
• Molecular Weight: 552.04 g/mol
• Exact Mass: 551.20
• IUPAC Name: 8-(6-amino-2-oxohexyl)-6-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1nc(-c2ccc(-c3cc4cnc(NC5CCOCC5)nc4n(CC(=O)CCCCN)c3=O)c(Cl)c2)no1
• InChI: InChI=1S/C27H30ClN7O4/c1-16-31-24(34-39-16)17-5-6-21(23(28)13-17)22-12-18-14-30-27(32-19-7-10-38-11-8-19)33-25(18)35(26(22)37)15-20(36)4-2-3-9-29/h5-6,12-14,19H,2-4,7-11,15,29H2,1H3,(H,30,32,33)
• InChIKey: ODVCSDJVDJCVNT-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 151.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.04
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(6-amino-2-oxohexyl)-6-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-(6-amino-2-oxohexyl)-6-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one (CID 159965063) is 8-(6-amino-2-oxohexyl)-6-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-(6-amino-2-oxohexyl)-6-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-(6-amino-2-oxohexyl)-6-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one is Cc1nc(-c2ccc(-c3cc4cnc(NC5CCOCC5)nc4n(CC(=O)CCCCN)c3=O)c(Cl)c2)no1.

What is the InChIKey of 8-(6-amino-2-oxohexyl)-6-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is ODVCSDJVDJCVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O4/c1-16-31-24(34-39-16)17-5-6-21(23(28)13-17)22-12-18-14-30-27(32-19-7-10-38-11-8-19)33-25(18)35(26(22)37)15-20(36)4-2-3-9-29/h5-6,12-14,19H,2-4,7-11,15,29H2,1H3,(H,30,32,33).

What are the key properties of 8-(6-amino-2-oxohexyl)-6-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one?

8-(6-amino-2-oxohexyl)-6-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 552.04 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(6-amino-2-oxohexyl)-6-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159965063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).