4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide

C33H33ClFN7O — CID 24738257

About 4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide

4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide (PubChem CID 24738257) has the molecular formula C33H33ClFN7O and a molecular weight of 598.13 g/mol. Its IUPAC name is 4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide.

Molecular Properties

• Compound Name: 4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
• PubChem CID: 24738257
• Molecular Formula: C33H33ClFN7O
• Molecular Weight: 598.13 g/mol
• Exact Mass: 597.24
• IUPAC Name: 4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
• SMILES: CN1CCN(CCCNC(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3ccccc3F)=NC4)cc2)CC1
• InChI: InChI=1S/C33H33ClFN7O/c1-41-15-17-42(18-16-41)14-4-13-36-32(43)22-7-10-25(11-8-22)39-33-38-21-23-20-37-31(27-5-2-3-6-29(27)35)28-19-24(34)9-12-26(28)30(23)40-33/h2-3,5-12,19,21H,4,13-18,20H2,1H3,(H,36,43)(H,38,39,40)
• InChIKey: MUDQEKDBTHVADN-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 85.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.13
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide?

The IUPAC name of 4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide (CID 24738257) is 4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide.

What is the SMILES notation for 4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide?

The canonical SMILES for 4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide is CN1CCN(CCCNC(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3ccccc3F)=NC4)cc2)CC1.

What is the InChIKey of 4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide?

The InChIKey is MUDQEKDBTHVADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClFN7O/c1-41-15-17-42(18-16-41)14-4-13-36-32(43)22-7-10-25(11-8-22)39-33-38-21-23-20-37-31(27-5-2-3-6-29(27)35)28-19-24(34)9-12-26(28)30(23)40-33/h2-3,5-12,19,21H,4,13-18,20H2,1H3,(H,36,43)(H,38,39,40).

What are the key properties of 4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide?

4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide has a molecular weight of 598.13 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide is sourced from PubChem (CID 24738257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).