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

C27H26F2N6O4 — CID 122474015

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

3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-[(6-methoxy-3-pyridinyl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 122474015) has the molecular formula C27H26F2N6O4 and a molecular weight of 536.54 g/mol. Its IUPAC name is 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-[(6-methoxy-3-pyridinyl)methyl]-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-[(6-methoxy-3-pyridinyl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one
• PubChem CID: 122474015
• Molecular Formula: C27H26F2N6O4
• Molecular Weight: 536.54 g/mol
• Exact Mass: 536.20
• IUPAC Name: 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-[(6-methoxy-3-pyridinyl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one
• SMILES: COc1ccc(CN2C(=O)N(c3c(F)c(OC)cc(OC)c3F)Cc3cnc(-c4cn(C)nc4C)cc32)cn1
• InChI: InChI=1S/C27H26F2N6O4/c1-15-18(14-33(2)32-15)19-8-20-17(11-30-19)13-35(26-24(28)21(37-3)9-22(38-4)25(26)29)27(36)34(20)12-16-6-7-23(39-5)31-10-16/h6-11,14H,12-13H2,1-5H3
• InChIKey: PFHZVQFORDMOSD-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 94.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.54
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-[(6-methoxy-3-pyridinyl)methyl]-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-[(6-methoxy-3-pyridinyl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one (CID 122474015) is 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-[(6-methoxy-3-pyridinyl)methyl]-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-[(6-methoxy-3-pyridinyl)methyl]-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-[(6-methoxy-3-pyridinyl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one is COc1ccc(CN2C(=O)N(c3c(F)c(OC)cc(OC)c3F)Cc3cnc(-c4cn(C)nc4C)cc32)cn1.

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

The InChIKey is PFHZVQFORDMOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O4/c1-15-18(14-33(2)32-15)19-8-20-17(11-30-19)13-35(26-24(28)21(37-3)9-22(38-4)25(26)29)27(36)34(20)12-16-6-7-23(39-5)31-10-16/h6-11,14H,12-13H2,1-5H3.

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

3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-[(6-methoxy-3-pyridinyl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 536.54 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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-[(6-methoxy-3-pyridinyl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 122474015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).