3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide

C27H30N10O — CID 136944881

About 3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide

3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 136944881) has the molecular formula C27H30N10O and a molecular weight of 510.61 g/mol. Its IUPAC name is 3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

• Compound Name: 3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 136944881
• Molecular Formula: C27H30N10O
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.26
• IUPAC Name: 3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
• SMILES: CC(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(N6CCN(C)CC6)nccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C27H30N10O/c1-16(2)10-22(38)31-19-11-17(13-28-15-19)18-12-20-23(34-35-25(20)30-14-18)26-32-21-4-5-29-27(24(21)33-26)37-8-6-36(3)7-9-37/h4-5,11-16H,6-10H2,1-3H3,(H,31,38)(H,32,33)(H,30,34,35)
• InChIKey: JRLFGTBYJXQDJK-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 131.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?

The IUPAC name of 3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide (CID 136944881) is 3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide.

What is the SMILES notation for 3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?

The canonical SMILES for 3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide is CC(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(N6CCN(C)CC6)nccc5[nH]4)c3c2)c1.

What is the InChIKey of 3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?

The InChIKey is JRLFGTBYJXQDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N10O/c1-16(2)10-22(38)31-19-11-17(13-28-15-19)18-12-20-23(34-35-25(20)30-14-18)26-32-21-4-5-29-27(24(21)33-26)37-8-6-36(3)7-9-37/h4-5,11-16H,6-10H2,1-3H3,(H,31,38)(H,32,33)(H,30,34,35).

What are the key properties of 3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?

3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide has a molecular weight of 510.61 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 136944881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).