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

C27H27F2N7O3 — CID 122474052

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

1-[(1-cyclopropylpyrazol-4-yl)methyl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 122474052) has the molecular formula C27H27F2N7O3 and a molecular weight of 535.56 g/mol. Its IUPAC name is 1-[(1-cyclopropylpyrazol-4-yl)methyl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[(1-cyclopropylpyrazol-4-yl)methyl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one
• PubChem CID: 122474052
• Molecular Formula: C27H27F2N7O3
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.21
• IUPAC Name: 1-[(1-cyclopropylpyrazol-4-yl)methyl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one
• SMILES: COc1cc(OC)c(F)c(N2Cc3cnc(-c4cn(C)nc4C)cc3N(Cc3cnn(C4CC4)c3)C2=O)c1F
• InChI: InChI=1S/C27H27F2N7O3/c1-15-19(14-33(2)32-15)20-7-21-17(10-30-20)13-35(26-24(28)22(38-3)8-23(39-4)25(26)29)27(37)34(21)11-16-9-31-36(12-16)18-5-6-18/h7-10,12,14,18H,5-6,11,13H2,1-4H3
• InChIKey: OFUXPOKAXLAMGB-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 90.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(1-cyclopropylpyrazol-4-yl)methyl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one (CID 122474052) is 1-[(1-cyclopropylpyrazol-4-yl)methyl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one.

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

The canonical SMILES for 1-[(1-cyclopropylpyrazol-4-yl)methyl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one is COc1cc(OC)c(F)c(N2Cc3cnc(-c4cn(C)nc4C)cc3N(Cc3cnn(C4CC4)c3)C2=O)c1F.

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

The InChIKey is OFUXPOKAXLAMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7O3/c1-15-19(14-33(2)32-15)20-7-21-17(10-30-20)13-35(26-24(28)22(38-3)8-23(39-4)25(26)29)27(37)34(21)11-16-9-31-36(12-16)18-5-6-18/h7-10,12,14,18H,5-6,11,13H2,1-4H3.

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

1-[(1-cyclopropylpyrazol-4-yl)methyl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 535.56 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-cyclopropylpyrazol-4-yl)methyl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 122474052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).