4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide

C29H30N6O — CID 167600959

About 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide

4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide (PubChem CID 167600959) has the molecular formula C29H30N6O and a molecular weight of 478.60 g/mol. Its IUPAC name is 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide
• PubChem CID: 167600959
• Molecular Formula: C29H30N6O
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.25
• IUPAC Name: 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C)c2)cc1C#Cc1cnc2[nH]ncc2c1
• InChI: InChI=1S/C29H30N6O/c1-20-4-6-24(16-23(20)7-5-22-15-26-18-31-33-28(26)30-17-22)29(36)32-27-9-8-25(21(2)14-27)19-35-12-10-34(3)11-13-35/h4,6,8-9,14-18H,10-13,19H2,1-3H3,(H,32,36)(H,30,31,33)
• InChIKey: JSPDATBKUAAMMP-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide (CID 167600959) is 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide.

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

The canonical SMILES for 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C)c2)cc1C#Cc1cnc2[nH]ncc2c1.

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

The InChIKey is JSPDATBKUAAMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O/c1-20-4-6-24(16-23(20)7-5-22-15-26-18-31-33-28(26)30-17-22)29(36)32-27-9-8-25(21(2)14-27)19-35-12-10-34(3)11-13-35/h4,6,8-9,14-18H,10-13,19H2,1-3H3,(H,32,36)(H,30,31,33).

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

4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide has a molecular weight of 478.60 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide is sourced from PubChem (CID 167600959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).