3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]pyrazole-5-carboxamide

C29H33N7O3 — CID 122287834

About 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]pyrazole-5-carboxamide

3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]pyrazole-5-carboxamide (PubChem CID 122287834) has the molecular formula C29H33N7O3 and a molecular weight of 527.63 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]pyrazole-5-carboxamide
• PubChem CID: 122287834
• Molecular Formula: C29H33N7O3
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.26
• IUPAC Name: 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]pyrazole-5-carboxamide
• SMILES: COc1ccc(OC)c(-c2cc(C(=O)Nc3ccc(Nc4nc(C)cc(N5CCCCC5)n4)cc3)n(C)n2)c1
• InChI: InChI=1S/C29H33N7O3/c1-19-16-27(36-14-6-5-7-15-36)33-29(30-19)32-21-10-8-20(9-11-21)31-28(37)25-18-24(34-35(25)2)23-17-22(38-3)12-13-26(23)39-4/h8-13,16-18H,5-7,14-15H2,1-4H3,(H,31,37)(H,30,32,33)
• InChIKey: CJRUEUHGWSOZCF-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 106.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]pyrazole-5-carboxamide?

The IUPAC name of 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]pyrazole-5-carboxamide (CID 122287834) is 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]pyrazole-5-carboxamide.

What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]pyrazole-5-carboxamide?

The canonical SMILES for 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]pyrazole-5-carboxamide is COc1ccc(OC)c(-c2cc(C(=O)Nc3ccc(Nc4nc(C)cc(N5CCCCC5)n4)cc3)n(C)n2)c1.

What is the InChIKey of 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]pyrazole-5-carboxamide?

The InChIKey is CJRUEUHGWSOZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O3/c1-19-16-27(36-14-6-5-7-15-36)33-29(30-19)32-21-10-8-20(9-11-21)31-28(37)25-18-24(34-35(25)2)23-17-22(38-3)12-13-26(23)39-4/h8-13,16-18H,5-7,14-15H2,1-4H3,(H,31,37)(H,30,32,33).

What are the key properties of 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]pyrazole-5-carboxamide?

3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]pyrazole-5-carboxamide has a molecular weight of 527.63 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 122287834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).