N-[N'-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]carbamimidoyl]cyclopropanecarboxamide

C29H23ClFN7O — CID 154052725

About N-[N'-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]carbamimidoyl]cyclopropanecarboxamide

N-[N'-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]carbamimidoyl]cyclopropanecarboxamide (PubChem CID 154052725) has the molecular formula C29H23ClFN7O and a molecular weight of 540.00 g/mol. Its IUPAC name is N-[N'-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]carbamimidoyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[N'-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]carbamimidoyl]cyclopropanecarboxamide
• PubChem CID: 154052725
• Molecular Formula: C29H23ClFN7O
• Molecular Weight: 540.00 g/mol
• Exact Mass: 539.16
• IUPAC Name: N-[N'-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]carbamimidoyl]cyclopropanecarboxamide
• SMILES: N/C(=N\c1ccc(Nc2ncc3c(n2)C2=CN=C(Cl)C=C(c4ccccc4F)C2=CC3)cc1)NC(=O)C1CC1
• InChI: InChI=1S/C29H23ClFN7O/c30-25-13-22(21-3-1-2-4-24(21)31)20-12-7-17-14-34-29(37-26(17)23(20)15-33-25)36-19-10-8-18(9-11-19)35-28(32)38-27(39)16-5-6-16/h1-4,8-16H,5-7H2,(H,34,36,37)(H3,32,35,38,39)
• InChIKey: NWYUDPWNOMGARX-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 117.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.00
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[N'-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]carbamimidoyl]cyclopropanecarboxamide?

The IUPAC name of N-[N'-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]carbamimidoyl]cyclopropanecarboxamide (CID 154052725) is N-[N'-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]carbamimidoyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[N'-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]carbamimidoyl]cyclopropanecarboxamide?

The canonical SMILES for N-[N'-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]carbamimidoyl]cyclopropanecarboxamide is N/C(=N\c1ccc(Nc2ncc3c(n2)C2=CN=C(Cl)C=C(c4ccccc4F)C2=CC3)cc1)NC(=O)C1CC1.

What is the InChIKey of N-[N'-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]carbamimidoyl]cyclopropanecarboxamide?

The InChIKey is NWYUDPWNOMGARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN7O/c30-25-13-22(21-3-1-2-4-24(21)31)20-12-7-17-14-34-29(37-26(17)23(20)15-33-25)36-19-10-8-18(9-11-19)35-28(32)38-27(39)16-5-6-16/h1-4,8-16H,5-7H2,(H,34,36,37)(H3,32,35,38,39).

What are the key properties of N-[N'-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]carbamimidoyl]cyclopropanecarboxamide?

N-[N'-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]carbamimidoyl]cyclopropanecarboxamide has a molecular weight of 540.00 g/mol, XLogP of 5.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N'-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]carbamimidoyl]cyclopropanecarboxamide is sourced from PubChem (CID 154052725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).