3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(1-methyl-5-oxopyrrolidin-3-yl)-4H-pyrido[4,3-d]pyrimidin-2-one

C25H26F2N6O4 — CID 122474008

About 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(1-methyl-5-oxopyrrolidin-3-yl)-4H-pyrido[4,3-d]pyrimidin-2-one

3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(1-methyl-5-oxopyrrolidin-3-yl)-4H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 122474008) has the molecular formula C25H26F2N6O4 and a molecular weight of 512.52 g/mol. Its IUPAC name is 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(1-methyl-5-oxopyrrolidin-3-yl)-4H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(1-methyl-5-oxopyrrolidin-3-yl)-4H-pyrido[4,3-d]pyrimidin-2-one
• PubChem CID: 122474008
• Molecular Formula: C25H26F2N6O4
• Molecular Weight: 512.52 g/mol
• Exact Mass: 512.20
• IUPAC Name: 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(1-methyl-5-oxopyrrolidin-3-yl)-4H-pyrido[4,3-d]pyrimidin-2-one
• SMILES: COc1cc(OC)c(F)c(N2Cc3cnc(-c4cn(C)nc4C)cc3N(C3CC(=O)N(C)C3)C2=O)c1F
• InChI: InChI=1S/C25H26F2N6O4/c1-13-16(12-31(3)29-13)17-7-18-14(9-28-17)10-32(25(35)33(18)15-6-21(34)30(2)11-15)24-22(26)19(36-4)8-20(37-5)23(24)27/h7-9,12,15H,6,10-11H2,1-5H3
• InChIKey: DKHFDFCYFZTWRU-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 93.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.52
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(1-methyl-5-oxopyrrolidin-3-yl)-4H-pyrido[4,3-d]pyrimidin-2-one?

The IUPAC name of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(1-methyl-5-oxopyrrolidin-3-yl)-4H-pyrido[4,3-d]pyrimidin-2-one (CID 122474008) is 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(1-methyl-5-oxopyrrolidin-3-yl)-4H-pyrido[4,3-d]pyrimidin-2-one.

What is the SMILES notation for 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(1-methyl-5-oxopyrrolidin-3-yl)-4H-pyrido[4,3-d]pyrimidin-2-one?

The canonical SMILES for 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(1-methyl-5-oxopyrrolidin-3-yl)-4H-pyrido[4,3-d]pyrimidin-2-one is COc1cc(OC)c(F)c(N2Cc3cnc(-c4cn(C)nc4C)cc3N(C3CC(=O)N(C)C3)C2=O)c1F.

What is the InChIKey of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(1-methyl-5-oxopyrrolidin-3-yl)-4H-pyrido[4,3-d]pyrimidin-2-one?

The InChIKey is DKHFDFCYFZTWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O4/c1-13-16(12-31(3)29-13)17-7-18-14(9-28-17)10-32(25(35)33(18)15-6-21(34)30(2)11-15)24-22(26)19(36-4)8-20(37-5)23(24)27/h7-9,12,15H,6,10-11H2,1-5H3.

What are the key properties of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(1-methyl-5-oxopyrrolidin-3-yl)-4H-pyrido[4,3-d]pyrimidin-2-one?

3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(1-methyl-5-oxopyrrolidin-3-yl)-4H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 512.52 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(1-methyl-5-oxopyrrolidin-3-yl)-4H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 122474008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).