4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(1-methyl-6-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl)amino]benzamide

C34H37N7O — CID 157278189

About 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(1-methyl-6-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl)amino]benzamide

4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(1-methyl-6-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl)amino]benzamide (PubChem CID 157278189) has the molecular formula C34H37N7O and a molecular weight of 559.72 g/mol. Its IUPAC name is 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(1-methyl-6-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl)amino]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(1-methyl-6-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl)amino]benzamide
• PubChem CID: 157278189
• Molecular Formula: C34H37N7O
• Molecular Weight: 559.72 g/mol
• Exact Mass: 559.31
• IUPAC Name: 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(1-methyl-6-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl)amino]benzamide
• SMILES: Cc1cc(NC(=O)c2ccc(C)c(Nc3cc(-c4cccnc4)nc4c3ccn4C)c2)ccc1CN1CCN(C)CC1
• InChI: InChI=1S/C34H37N7O/c1-23-7-8-25(34(42)36-28-10-9-27(24(2)18-28)22-41-16-14-39(3)15-17-41)19-30(23)37-32-20-31(26-6-5-12-35-21-26)38-33-29(32)11-13-40(33)4/h5-13,18-21H,14-17,22H2,1-4H3,(H,36,42)(H,37,38)
• InChIKey: AZISVIWDSLYXEY-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 78.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.72
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(1-methyl-6-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl)amino]benzamide?

The IUPAC name of 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(1-methyl-6-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl)amino]benzamide (CID 157278189) is 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(1-methyl-6-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl)amino]benzamide.

What is the SMILES notation for 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(1-methyl-6-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl)amino]benzamide?

The canonical SMILES for 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(1-methyl-6-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl)amino]benzamide is Cc1cc(NC(=O)c2ccc(C)c(Nc3cc(-c4cccnc4)nc4c3ccn4C)c2)ccc1CN1CCN(C)CC1.

What is the InChIKey of 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(1-methyl-6-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl)amino]benzamide?

The InChIKey is AZISVIWDSLYXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O/c1-23-7-8-25(34(42)36-28-10-9-27(24(2)18-28)22-41-16-14-39(3)15-17-41)19-30(23)37-32-20-31(26-6-5-12-35-21-26)38-33-29(32)11-13-40(33)4/h5-13,18-21H,14-17,22H2,1-4H3,(H,36,42)(H,37,38).

What are the key properties of 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(1-methyl-6-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl)amino]benzamide?

4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(1-methyl-6-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl)amino]benzamide has a molecular weight of 559.72 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-[(1-methyl-6-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl)amino]benzamide is sourced from PubChem (CID 157278189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).