4-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-1-[3-(dimethylamino)cyclopentyl]-3-iminobutan-1-one

C35H33ClF2N6O — CID 147002268

About 4-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-1-[3-(dimethylamino)cyclopentyl]-3-iminobutan-1-one

4-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-1-[3-(dimethylamino)cyclopentyl]-3-iminobutan-1-one (PubChem CID 147002268) has the molecular formula C35H33ClF2N6O and a molecular weight of 627.14 g/mol. Its IUPAC name is 4-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-1-[3-(dimethylamino)cyclopentyl]-3-iminobutan-1-one.

Molecular Properties

• Compound Name: 4-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-1-[3-(dimethylamino)cyclopentyl]-3-iminobutan-1-one
• PubChem CID: 147002268
• Molecular Formula: C35H33ClF2N6O
• Molecular Weight: 627.14 g/mol
• Exact Mass: 626.24
• IUPAC Name: 4-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-1-[3-(dimethylamino)cyclopentyl]-3-iminobutan-1-one
• SMILES: [H]/N=C(\CC(=O)C1CCC(N(C)C)C1)Cc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
• InChI: InChI=1S/C35H33ClF2N6O/c1-44(2)26-12-8-21(15-26)31(45)17-24(39)14-20-6-10-25(11-7-20)42-35-41-19-22-18-40-34(32-29(37)4-3-5-30(32)38)28-16-23(36)9-13-27(28)33(22)43-35/h3-7,9-11,13,16,19,21,26,39H,8,12,14-15,17-18H2,1-2H3,(H,41,42,43)/b39-24-
• InChIKey: ASGMBUJXUCJQSW-SGFZWYBVSA-N
• XLogP: 7.42
• TPSA: 94.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.14
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-1-[3-(dimethylamino)cyclopentyl]-3-iminobutan-1-one?

The IUPAC name of 4-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-1-[3-(dimethylamino)cyclopentyl]-3-iminobutan-1-one (CID 147002268) is 4-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-1-[3-(dimethylamino)cyclopentyl]-3-iminobutan-1-one.

What is the SMILES notation for 4-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-1-[3-(dimethylamino)cyclopentyl]-3-iminobutan-1-one?

The canonical SMILES for 4-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-1-[3-(dimethylamino)cyclopentyl]-3-iminobutan-1-one is [H]/N=C(\CC(=O)C1CCC(N(C)C)C1)Cc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1.

What is the InChIKey of 4-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-1-[3-(dimethylamino)cyclopentyl]-3-iminobutan-1-one?

The InChIKey is ASGMBUJXUCJQSW-SGFZWYBVSA-N. The full InChI is InChI=1S/C35H33ClF2N6O/c1-44(2)26-12-8-21(15-26)31(45)17-24(39)14-20-6-10-25(11-7-20)42-35-41-19-22-18-40-34(32-29(37)4-3-5-30(32)38)28-16-23(36)9-13-27(28)33(22)43-35/h3-7,9-11,13,16,19,21,26,39H,8,12,14-15,17-18H2,1-2H3,(H,41,42,43)/b39-24-.

What are the key properties of 4-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-1-[3-(dimethylamino)cyclopentyl]-3-iminobutan-1-one?

4-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-1-[3-(dimethylamino)cyclopentyl]-3-iminobutan-1-one has a molecular weight of 627.14 g/mol, XLogP of 7.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-1-[3-(dimethylamino)cyclopentyl]-3-iminobutan-1-one is sourced from PubChem (CID 147002268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).