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

C25H25F2N7O3 — CID 122473999

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

3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(1-ethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 122473999) 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)-7-(1,3-dimethylpyrazol-4-yl)-1-(1-ethylpyrazol-4-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-ethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one
• PubChem CID: 122473999
• Molecular Formula: C25H25F2N7O3
• Molecular Weight: 509.52 g/mol
• Exact Mass: 509.20
• IUPAC Name: 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(1-ethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one
• SMILES: CCn1cc(N2C(=O)N(c3c(F)c(OC)cc(OC)c3F)Cc3cnc(-c4cn(C)nc4C)cc32)cn1
• InChI: InChI=1S/C25H25F2N7O3/c1-6-32-12-16(10-29-32)34-19-7-18(17-13-31(3)30-14(17)2)28-9-15(19)11-33(25(34)35)24-22(26)20(36-4)8-21(37-5)23(24)27/h7-10,12-13H,6,11H2,1-5H3
• InChIKey: NGHGPCUSBNNBGU-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 90.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.52
LogP ≤ 5	4.58
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-(1-ethylpyrazol-4-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-ethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one (CID 122473999) is 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(1-ethylpyrazol-4-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-ethylpyrazol-4-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-ethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one is CCn1cc(N2C(=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-(1-ethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one?

The InChIKey is NGHGPCUSBNNBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N7O3/c1-6-32-12-16(10-29-32)34-19-7-18(17-13-31(3)30-14(17)2)28-9-15(19)11-33(25(34)35)24-22(26)20(36-4)8-21(37-5)23(24)27/h7-10,12-13H,6,11H2,1-5H3.

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

3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(1-ethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 509.52 g/mol, XLogP of 4.58, 6 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-(1-ethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 122473999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).