9-chloro-7-(2,6-difluorophenyl)-N-[3-(3,5-dimethylpiperazine-1-carboximidoyl)-4-fluorophenyl]-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-amine

C31H29ClF3N7 — CID 91168323

About 9-chloro-7-(2,6-difluorophenyl)-N-[3-(3,5-dimethylpiperazine-1-carboximidoyl)-4-fluorophenyl]-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-amine

9-chloro-7-(2,6-difluorophenyl)-N-[3-(3,5-dimethylpiperazine-1-carboximidoyl)-4-fluorophenyl]-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-amine (PubChem CID 91168323) has the molecular formula C31H29ClF3N7 and a molecular weight of 592.07 g/mol. Its IUPAC name is 9-chloro-7-(2,6-difluorophenyl)-N-[3-(3,5-dimethylpiperazine-1-carboximidoyl)-4-fluorophenyl]-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-amine.

Molecular Properties

• Compound Name: 9-chloro-7-(2,6-difluorophenyl)-N-[3-(3,5-dimethylpiperazine-1-carboximidoyl)-4-fluorophenyl]-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-amine
• PubChem CID: 91168323
• Molecular Formula: C31H29ClF3N7
• Molecular Weight: 592.07 g/mol
• Exact Mass: 591.21
• IUPAC Name: 9-chloro-7-(2,6-difluorophenyl)-N-[3-(3,5-dimethylpiperazine-1-carboximidoyl)-4-fluorophenyl]-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-amine
• SMILES: [H]/N=C(/c1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2N(c2c(F)cccc2F)CC3)ccc1F)N1CC(C)NC(C)C1
• InChI: InChI=1S/C31H29ClF3N7/c1-17-15-41(16-18(2)38-17)30(36)23-13-21(7-9-24(23)33)39-31-37-14-19-10-11-42(29-25(34)4-3-5-26(29)35)27-12-20(32)6-8-22(27)28(19)40-31/h3-9,12-14,17-18,36,38H,10-11,15-16H2,1-2H3,(H,37,39,40)/b36-30-
• InChIKey: HEVBVRASNGSJMQ-BBTNWVSFSA-N
• XLogP: 6.66
• TPSA: 80.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.07
LogP ≤ 5	6.66
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 9-chloro-7-(2,6-difluorophenyl)-N-[3-(3,5-dimethylpiperazine-1-carboximidoyl)-4-fluorophenyl]-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-amine?

The IUPAC name of 9-chloro-7-(2,6-difluorophenyl)-N-[3-(3,5-dimethylpiperazine-1-carboximidoyl)-4-fluorophenyl]-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-amine (CID 91168323) is 9-chloro-7-(2,6-difluorophenyl)-N-[3-(3,5-dimethylpiperazine-1-carboximidoyl)-4-fluorophenyl]-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-amine.

What is the SMILES notation for 9-chloro-7-(2,6-difluorophenyl)-N-[3-(3,5-dimethylpiperazine-1-carboximidoyl)-4-fluorophenyl]-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-amine?

The canonical SMILES for 9-chloro-7-(2,6-difluorophenyl)-N-[3-(3,5-dimethylpiperazine-1-carboximidoyl)-4-fluorophenyl]-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-amine is [H]/N=C(/c1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2N(c2c(F)cccc2F)CC3)ccc1F)N1CC(C)NC(C)C1.

What is the InChIKey of 9-chloro-7-(2,6-difluorophenyl)-N-[3-(3,5-dimethylpiperazine-1-carboximidoyl)-4-fluorophenyl]-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-amine?

The InChIKey is HEVBVRASNGSJMQ-BBTNWVSFSA-N. The full InChI is InChI=1S/C31H29ClF3N7/c1-17-15-41(16-18(2)38-17)30(36)23-13-21(7-9-24(23)33)39-31-37-14-19-10-11-42(29-25(34)4-3-5-26(29)35)27-12-20(32)6-8-22(27)28(19)40-31/h3-9,12-14,17-18,36,38H,10-11,15-16H2,1-2H3,(H,37,39,40)/b36-30-.

What are the key properties of 9-chloro-7-(2,6-difluorophenyl)-N-[3-(3,5-dimethylpiperazine-1-carboximidoyl)-4-fluorophenyl]-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-amine?

9-chloro-7-(2,6-difluorophenyl)-N-[3-(3,5-dimethylpiperazine-1-carboximidoyl)-4-fluorophenyl]-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-amine has a molecular weight of 592.07 g/mol, XLogP of 6.66, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-7-(2,6-difluorophenyl)-N-[3-(3,5-dimethylpiperazine-1-carboximidoyl)-4-fluorophenyl]-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-amine is sourced from PubChem (CID 91168323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).