3-[2,6-difluoro-3-methoxy-5-(methoxymethyl)phenyl]-7-(1,3-dimethylpyrazol-4-yl)-1-(pyridin-4-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one

C27H26F2N6O3 — CID 166695712

About 3-[2,6-difluoro-3-methoxy-5-(methoxymethyl)phenyl]-7-(1,3-dimethylpyrazol-4-yl)-1-(pyridin-4-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one

3-[2,6-difluoro-3-methoxy-5-(methoxymethyl)phenyl]-7-(1,3-dimethylpyrazol-4-yl)-1-(pyridin-4-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 166695712) has the molecular formula C27H26F2N6O3 and a molecular weight of 520.54 g/mol. Its IUPAC name is 3-[2,6-difluoro-3-methoxy-5-(methoxymethyl)phenyl]-7-(1,3-dimethylpyrazol-4-yl)-1-(pyridin-4-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-[2,6-difluoro-3-methoxy-5-(methoxymethyl)phenyl]-7-(1,3-dimethylpyrazol-4-yl)-1-(pyridin-4-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one
• PubChem CID: 166695712
• Molecular Formula: C27H26F2N6O3
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.20
• IUPAC Name: 3-[2,6-difluoro-3-methoxy-5-(methoxymethyl)phenyl]-7-(1,3-dimethylpyrazol-4-yl)-1-(pyridin-4-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one
• SMILES: COCc1cc(OC)c(F)c(N2Cc3cnc(-c4cn(C)nc4C)cc3N(Cc3ccncc3)C2=O)c1F
• InChI: InChI=1S/C27H26F2N6O3/c1-16-20(14-33(2)32-16)21-10-22-19(11-31-21)13-35(27(36)34(22)12-17-5-7-30-8-6-17)26-24(28)18(15-37-3)9-23(38-4)25(26)29/h5-11,14H,12-13,15H2,1-4H3
• InChIKey: MMHJPKSCNFFAKA-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 85.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-difluoro-3-methoxy-5-(methoxymethyl)phenyl]-7-(1,3-dimethylpyrazol-4-yl)-1-(pyridin-4-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one?

The IUPAC name of 3-[2,6-difluoro-3-methoxy-5-(methoxymethyl)phenyl]-7-(1,3-dimethylpyrazol-4-yl)-1-(pyridin-4-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one (CID 166695712) is 3-[2,6-difluoro-3-methoxy-5-(methoxymethyl)phenyl]-7-(1,3-dimethylpyrazol-4-yl)-1-(pyridin-4-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one.

What is the SMILES notation for 3-[2,6-difluoro-3-methoxy-5-(methoxymethyl)phenyl]-7-(1,3-dimethylpyrazol-4-yl)-1-(pyridin-4-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one?

The canonical SMILES for 3-[2,6-difluoro-3-methoxy-5-(methoxymethyl)phenyl]-7-(1,3-dimethylpyrazol-4-yl)-1-(pyridin-4-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one is COCc1cc(OC)c(F)c(N2Cc3cnc(-c4cn(C)nc4C)cc3N(Cc3ccncc3)C2=O)c1F.

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

The InChIKey is MMHJPKSCNFFAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O3/c1-16-20(14-33(2)32-16)21-10-22-19(11-31-21)13-35(27(36)34(22)12-17-5-7-30-8-6-17)26-24(28)18(15-37-3)9-23(38-4)25(26)29/h5-11,14H,12-13,15H2,1-4H3.

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

3-[2,6-difluoro-3-methoxy-5-(methoxymethyl)phenyl]-7-(1,3-dimethylpyrazol-4-yl)-1-(pyridin-4-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 520.54 g/mol, XLogP of 4.77, 7 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-methoxy-5-(methoxymethyl)phenyl]-7-(1,3-dimethylpyrazol-4-yl)-1-(pyridin-4-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 166695712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).