N-[3-[[4-(2,7-dihydrooxazepin-4-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C29H33N7O2 — CID 134159846

About N-[3-[[4-(2,7-dihydrooxazepin-4-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

N-[3-[[4-(2,7-dihydrooxazepin-4-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 134159846) has the molecular formula C29H33N7O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is N-[3-[[4-(2,7-dihydrooxazepin-4-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[[4-(2,7-dihydrooxazepin-4-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
• PubChem CID: 134159846
• Molecular Formula: C29H33N7O2
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.27
• IUPAC Name: N-[3-[[4-(2,7-dihydrooxazepin-4-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(C2=CNOCC=C2)n1
• InChI: InChI=1S/C29H33N7O2/c1-21-5-10-25(18-27(21)34-29-30-12-11-26(33-29)24-4-3-17-38-31-19-24)32-28(37)23-8-6-22(7-9-23)20-36-15-13-35(2)14-16-36/h3-12,18-19,31H,13-17,20H2,1-2H3,(H,32,37)(H,30,33,34)
• InChIKey: NNACDCXPEQXEMT-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 94.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(2,7-dihydrooxazepin-4-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?

The IUPAC name of N-[3-[[4-(2,7-dihydrooxazepin-4-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 134159846) is N-[3-[[4-(2,7-dihydrooxazepin-4-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

What is the SMILES notation for N-[3-[[4-(2,7-dihydrooxazepin-4-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?

The canonical SMILES for N-[3-[[4-(2,7-dihydrooxazepin-4-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(C2=CNOCC=C2)n1.

What is the InChIKey of N-[3-[[4-(2,7-dihydrooxazepin-4-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?

The InChIKey is NNACDCXPEQXEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2/c1-21-5-10-25(18-27(21)34-29-30-12-11-26(33-29)24-4-3-17-38-31-19-24)32-28(37)23-8-6-22(7-9-23)20-36-15-13-35(2)14-16-36/h3-12,18-19,31H,13-17,20H2,1-2H3,(H,32,37)(H,30,33,34).

What are the key properties of N-[3-[[4-(2,7-dihydrooxazepin-4-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?

N-[3-[[4-(2,7-dihydrooxazepin-4-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 511.63 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-(2,7-dihydrooxazepin-4-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 134159846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).