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

C26H26Cl2N6O3 — CID 118893305

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

N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 118893305) has the molecular formula C26H26Cl2N6O3 and a molecular weight of 541.44 g/mol. Its IUPAC name is N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 118893305
• Molecular Formula: C26H26Cl2N6O3
• Molecular Weight: 541.44 g/mol
• Exact Mass: 540.14
• IUPAC Name: N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCN(C)CC5)cc4)n[nH]c3n2)c1Cl
• InChI: InChI=1S/C26H26Cl2N6O3/c1-33-10-12-34(13-11-33)16-6-4-15(5-7-16)26(35)30-25-17-8-9-18(29-24(17)31-32-25)21-22(27)19(36-2)14-20(37-3)23(21)28/h4-9,14H,10-13H2,1-3H3,(H2,29,30,31,32,35)
• InChIKey: WJWCBGVYWUSETH-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 95.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.44
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 118893305) is N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

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

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

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

The InChIKey is WJWCBGVYWUSETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N6O3/c1-33-10-12-34(13-11-33)16-6-4-15(5-7-16)26(35)30-25-17-8-9-18(29-24(17)31-32-25)21-22(27)19(36-2)14-20(37-3)23(21)28/h4-9,14H,10-13H2,1-3H3,(H2,29,30,31,32,35).

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

N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 541.44 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 118893305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).