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

C29H28F2N6O4 — CID 122474022

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

4-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]methyl]-N-methylbenzamide (PubChem CID 122474022) has the molecular formula C29H28F2N6O4 and a molecular weight of 562.58 g/mol. Its IUPAC name is 4-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]methyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]methyl]-N-methylbenzamide
• PubChem CID: 122474022
• Molecular Formula: C29H28F2N6O4
• Molecular Weight: 562.58 g/mol
• Exact Mass: 562.21
• IUPAC Name: 4-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]methyl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(CN2C(=O)N(c3c(F)c(OC)cc(OC)c3F)Cc3cnc(-c4cn(C)nc4C)cc32)cc1
• InChI: InChI=1S/C29H28F2N6O4/c1-16-20(15-35(3)34-16)21-10-22-19(12-33-21)14-37(27-25(30)23(40-4)11-24(41-5)26(27)31)29(39)36(22)13-17-6-8-18(9-7-17)28(38)32-2/h6-12,15H,13-14H2,1-5H3,(H,32,38)
• InChIKey: YVMFSTFAXMETML-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.58
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]methyl]-N-methylbenzamide (CID 122474022) is 4-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]methyl]-N-methylbenzamide.

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

The canonical SMILES for 4-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN2C(=O)N(c3c(F)c(OC)cc(OC)c3F)Cc3cnc(-c4cn(C)nc4C)cc32)cc1.

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

The InChIKey is YVMFSTFAXMETML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O4/c1-16-20(15-35(3)34-16)21-10-22-19(12-33-21)14-37(27-25(30)23(40-4)11-24(41-5)26(27)31)29(39)36(22)13-17-6-8-18(9-7-17)28(38)32-2/h6-12,15H,13-14H2,1-5H3,(H,32,38).

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

4-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]methyl]-N-methylbenzamide has a molecular weight of 562.58 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 122474022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).