3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]benzamide

C29H29N7O — CID 108746898

About 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]benzamide

3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]benzamide (PubChem CID 108746898) has the molecular formula C29H29N7O and a molecular weight of 491.60 g/mol. Its IUPAC name is 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]benzamide
• PubChem CID: 108746898
• Molecular Formula: C29H29N7O
• Molecular Weight: 491.60 g/mol
• Exact Mass: 491.24
• IUPAC Name: 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]benzamide
• SMILES: Cc1cc(C)c2nc(-n3nc(C)cc3NC(=O)c3cccc(Nc4nc(C)cc(C)n4)c3)cc(C)c2c1
• InChI: InChI=1S/C29H29N7O/c1-16-10-18(3)27-24(11-16)17(2)12-25(33-27)36-26(14-21(6)35-36)34-28(37)22-8-7-9-23(15-22)32-29-30-19(4)13-20(5)31-29/h7-15H,1-6H3,(H,34,37)(H,30,31,32)
• InChIKey: SXGPSQWKPRSMHE-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.60
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]benzamide?

The IUPAC name of 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]benzamide (CID 108746898) is 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]benzamide.

What is the SMILES notation for 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]benzamide?

The canonical SMILES for 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]benzamide is Cc1cc(C)c2nc(-n3nc(C)cc3NC(=O)c3cccc(Nc4nc(C)cc(C)n4)c3)cc(C)c2c1.

What is the InChIKey of 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]benzamide?

The InChIKey is SXGPSQWKPRSMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O/c1-16-10-18(3)27-24(11-16)17(2)12-25(33-27)36-26(14-21(6)35-36)34-28(37)22-8-7-9-23(15-22)32-29-30-19(4)13-20(5)31-29/h7-15H,1-6H3,(H,34,37)(H,30,31,32).

What are the key properties of 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]benzamide?

3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]benzamide has a molecular weight of 491.60 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 108746898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).