6-[5-[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one

C29H27ClN6O3 — CID 59128638

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

6-[5-[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 59128638) has the molecular formula C29H27ClN6O3 and a molecular weight of 543.03 g/mol. Its IUPAC name is 6-[5-[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[5-[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 59128638
• Molecular Formula: C29H27ClN6O3
• Molecular Weight: 543.03 g/mol
• Exact Mass: 542.18
• IUPAC Name: 6-[5-[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1ccc(-c2nnc(Cc3ccc(Cl)cc3)o2)cc1-c1cc2cnc(NC3CCOCC3)nc2n(C)c1=O
• InChI: InChI=1S/C29H27ClN6O3/c1-17-3-6-19(27-35-34-25(39-27)13-18-4-7-21(30)8-5-18)14-23(17)24-15-20-16-31-29(32-22-9-11-38-12-10-22)33-26(20)36(2)28(24)37/h3-8,14-16,22H,9-13H2,1-2H3,(H,31,32,33)
• InChIKey: LZIGIPBPTXMZLR-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 107.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.03
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-[5-[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one (CID 59128638) is 6-[5-[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 6-[5-[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one is Cc1ccc(-c2nnc(Cc3ccc(Cl)cc3)o2)cc1-c1cc2cnc(NC3CCOCC3)nc2n(C)c1=O.

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

The InChIKey is LZIGIPBPTXMZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN6O3/c1-17-3-6-19(27-35-34-25(39-27)13-18-4-7-21(30)8-5-18)14-23(17)24-15-20-16-31-29(32-22-9-11-38-12-10-22)33-26(20)36(2)28(24)37/h3-8,14-16,22H,9-13H2,1-2H3,(H,31,32,33).

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

6-[5-[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 543.03 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 59128638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).