4-(4-cyclobutylpiperazin-1-yl)-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide

C29H30Cl2N6O3 — CID 141462250

About 4-(4-cyclobutylpiperazin-1-yl)-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide

4-(4-cyclobutylpiperazin-1-yl)-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide (PubChem CID 141462250) has the molecular formula C29H30Cl2N6O3 and a molecular weight of 581.50 g/mol. Its IUPAC name is 4-(4-cyclobutylpiperazin-1-yl)-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-(4-cyclobutylpiperazin-1-yl)-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide
• PubChem CID: 141462250
• Molecular Formula: C29H30Cl2N6O3
• Molecular Weight: 581.50 g/mol
• Exact Mass: 580.18
• IUPAC Name: 4-(4-cyclobutylpiperazin-1-yl)-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide
• SMILES: COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCN(C6CCC6)CC5)cc4)n[nH]c3n2)c1Cl
• InChI: InChI=1S/C29H30Cl2N6O3/c1-39-22-16-23(40-2)26(31)24(25(22)30)21-11-10-20-27(32-21)34-35-28(20)33-29(38)17-6-8-19(9-7-17)37-14-12-36(13-15-37)18-4-3-5-18/h6-11,16,18H,3-5,12-15H2,1-2H3,(H2,32,33,34,35,38)
• InChIKey: WJPJDXKGUPYLEE-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 95.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.50
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclobutylpiperazin-1-yl)-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide?

The IUPAC name of 4-(4-cyclobutylpiperazin-1-yl)-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide (CID 141462250) is 4-(4-cyclobutylpiperazin-1-yl)-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide.

What is the SMILES notation for 4-(4-cyclobutylpiperazin-1-yl)-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide?

The canonical SMILES for 4-(4-cyclobutylpiperazin-1-yl)-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide is COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCN(C6CCC6)CC5)cc4)n[nH]c3n2)c1Cl.

What is the InChIKey of 4-(4-cyclobutylpiperazin-1-yl)-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide?

The InChIKey is WJPJDXKGUPYLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N6O3/c1-39-22-16-23(40-2)26(31)24(25(22)30)21-11-10-20-27(32-21)34-35-28(20)33-29(38)17-6-8-19(9-7-17)37-14-12-36(13-15-37)18-4-3-5-18/h6-11,16,18H,3-5,12-15H2,1-2H3,(H2,32,33,34,35,38).

What are the key properties of 4-(4-cyclobutylpiperazin-1-yl)-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide?

4-(4-cyclobutylpiperazin-1-yl)-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide has a molecular weight of 581.50 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyclobutylpiperazin-1-yl)-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 141462250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).