4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[(1-methylpyrazol-4-yl)amino]-4H-azepin-6-yl]ethynyl]benzamide

C33H37N7O — CID 155033216

About 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[(1-methylpyrazol-4-yl)amino]-4H-azepin-6-yl]ethynyl]benzamide

4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[(1-methylpyrazol-4-yl)amino]-4H-azepin-6-yl]ethynyl]benzamide (PubChem CID 155033216) has the molecular formula C33H37N7O and a molecular weight of 547.71 g/mol. Its IUPAC name is 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[(1-methylpyrazol-4-yl)amino]-4H-azepin-6-yl]ethynyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[(1-methylpyrazol-4-yl)amino]-4H-azepin-6-yl]ethynyl]benzamide
• PubChem CID: 155033216
• Molecular Formula: C33H37N7O
• Molecular Weight: 547.71 g/mol
• Exact Mass: 547.31
• IUPAC Name: 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[(1-methylpyrazol-4-yl)amino]-4H-azepin-6-yl]ethynyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C)c2)cc1C#CC1=CCC=C(Nc2cnn(C)c2)N=C1
• InChI: InChI=1S/C33H37N7O/c1-24-8-10-28(33(41)37-30-13-12-29(25(2)18-30)22-40-16-14-38(3)15-17-40)19-27(24)11-9-26-6-5-7-32(34-20-26)36-31-21-35-39(4)23-31/h6-8,10,12-13,18-21,23,36H,5,14-17,22H2,1-4H3,(H,37,41)
• InChIKey: XLCPVMKMCAUDBW-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 77.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.71
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[2-[(1-methylpyrazol-4-yl)amino]-4H-azepin-6-yl]ethynyl]benzamide?

The IUPAC name of 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[(1-methylpyrazol-4-yl)amino]-4H-azepin-6-yl]ethynyl]benzamide (CID 155033216) is 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[(1-methylpyrazol-4-yl)amino]-4H-azepin-6-yl]ethynyl]benzamide.

What is the SMILES notation for 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[(1-methylpyrazol-4-yl)amino]-4H-azepin-6-yl]ethynyl]benzamide?

The canonical SMILES for 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[(1-methylpyrazol-4-yl)amino]-4H-azepin-6-yl]ethynyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C)c2)cc1C#CC1=CCC=C(Nc2cnn(C)c2)N=C1.

What is the InChIKey of 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[(1-methylpyrazol-4-yl)amino]-4H-azepin-6-yl]ethynyl]benzamide?

The InChIKey is XLCPVMKMCAUDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O/c1-24-8-10-28(33(41)37-30-13-12-29(25(2)18-30)22-40-16-14-38(3)15-17-40)19-27(24)11-9-26-6-5-7-32(34-20-26)36-31-21-35-39(4)23-31/h6-8,10,12-13,18-21,23,36H,5,14-17,22H2,1-4H3,(H,37,41).

What are the key properties of 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[(1-methylpyrazol-4-yl)amino]-4H-azepin-6-yl]ethynyl]benzamide?

4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[(1-methylpyrazol-4-yl)amino]-4H-azepin-6-yl]ethynyl]benzamide has a molecular weight of 547.71 g/mol, XLogP of 4.74, 6 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-[2-[2-[(1-methylpyrazol-4-yl)amino]-4H-azepin-6-yl]ethynyl]benzamide is sourced from PubChem (CID 155033216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).