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

C25H25F2N7O3 — CID 122474053

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

3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(1-ethylpyrazol-4-yl)methyl]-7-(1-methylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 122474053) has the molecular formula C25H25F2N7O3 and a molecular weight of 509.52 g/mol. Its IUPAC name is 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(1-ethylpyrazol-4-yl)methyl]-7-(1-methylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(1-ethylpyrazol-4-yl)methyl]-7-(1-methylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one
• PubChem CID: 122474053
• Molecular Formula: C25H25F2N7O3
• Molecular Weight: 509.52 g/mol
• Exact Mass: 509.20
• IUPAC Name: 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(1-ethylpyrazol-4-yl)methyl]-7-(1-methylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one
• SMILES: CCn1cc(CN2C(=O)N(c3c(F)c(OC)cc(OC)c3F)Cc3cnc(-c4cnn(C)c4)cc32)cn1
• InChI: InChI=1S/C25H25F2N7O3/c1-5-32-11-15(8-30-32)12-33-19-6-18(16-10-29-31(2)13-16)28-9-17(19)14-34(25(33)35)24-22(26)20(36-3)7-21(37-4)23(24)27/h6-11,13H,5,12,14H2,1-4H3
• InChIKey: DAKNCYGLEBYHLQ-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 90.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.52
LogP ≤ 5	4.14
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)-1-[(1-ethylpyrazol-4-yl)methyl]-7-(1-methylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one?

The IUPAC name of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(1-ethylpyrazol-4-yl)methyl]-7-(1-methylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one (CID 122474053) is 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(1-ethylpyrazol-4-yl)methyl]-7-(1-methylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one.

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

The canonical SMILES for 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(1-ethylpyrazol-4-yl)methyl]-7-(1-methylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one is CCn1cc(CN2C(=O)N(c3c(F)c(OC)cc(OC)c3F)Cc3cnc(-c4cnn(C)c4)cc32)cn1.

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

The InChIKey is DAKNCYGLEBYHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N7O3/c1-5-32-11-15(8-30-32)12-33-19-6-18(16-10-29-31(2)13-16)28-9-17(19)14-34(25(33)35)24-22(26)20(36-3)7-21(37-4)23(24)27/h6-11,13H,5,12,14H2,1-4H3.

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

3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(1-ethylpyrazol-4-yl)methyl]-7-(1-methylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 509.52 g/mol, XLogP of 4.14, 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)-1-[(1-ethylpyrazol-4-yl)methyl]-7-(1-methylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 122474053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).