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

C33H33ClF2N8O — CID 91520743

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

4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]-N-(3,5-dimethylpiperazine-1-carboximidoyl)-N-methylbenzamide (PubChem CID 91520743) has the molecular formula C33H33ClF2N8O and a molecular weight of 631.13 g/mol. Its IUPAC name is 4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]-N-(3,5-dimethylpiperazine-1-carboximidoyl)-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]-N-(3,5-dimethylpiperazine-1-carboximidoyl)-N-methylbenzamide
• PubChem CID: 91520743
• Molecular Formula: C33H33ClF2N8O
• Molecular Weight: 631.13 g/mol
• Exact Mass: 630.24
• IUPAC Name: 4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]-N-(3,5-dimethylpiperazine-1-carboximidoyl)-N-methylbenzamide
• SMILES: [H]/N=C(\N1CC(C)NC(C)C1)N(C)C(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2N(c2c(F)cccc2F)CC3)cc1
• InChI: InChI=1S/C33H33ClF2N8O/c1-19-17-43(18-20(2)39-19)32(37)42(3)31(45)21-7-10-24(11-8-21)40-33-38-16-22-13-14-44(30-26(35)5-4-6-27(30)36)28-15-23(34)9-12-25(28)29(22)41-33/h4-12,15-16,19-20,37,39H,13-14,17-18H2,1-3H3,(H,38,40,41)/b37-32-
• InChIKey: CITIOUADGLPEAF-FTTXPQLCSA-N
• XLogP: 6.20
• TPSA: 100.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.13
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]-N-(3,5-dimethylpiperazine-1-carboximidoyl)-N-methylbenzamide?

The IUPAC name of 4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]-N-(3,5-dimethylpiperazine-1-carboximidoyl)-N-methylbenzamide (CID 91520743) is 4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]-N-(3,5-dimethylpiperazine-1-carboximidoyl)-N-methylbenzamide.

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

The canonical SMILES for 4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]-N-(3,5-dimethylpiperazine-1-carboximidoyl)-N-methylbenzamide is [H]/N=C(\N1CC(C)NC(C)C1)N(C)C(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2N(c2c(F)cccc2F)CC3)cc1.

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

The InChIKey is CITIOUADGLPEAF-FTTXPQLCSA-N. The full InChI is InChI=1S/C33H33ClF2N8O/c1-19-17-43(18-20(2)39-19)32(37)42(3)31(45)21-7-10-24(11-8-21)40-33-38-16-22-13-14-44(30-26(35)5-4-6-27(30)36)28-15-23(34)9-12-25(28)29(22)41-33/h4-12,15-16,19-20,37,39H,13-14,17-18H2,1-3H3,(H,38,40,41)/b37-32-.

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

4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]-N-(3,5-dimethylpiperazine-1-carboximidoyl)-N-methylbenzamide has a molecular weight of 631.13 g/mol, XLogP of 6.20, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]-N-(3,5-dimethylpiperazine-1-carboximidoyl)-N-methylbenzamide is sourced from PubChem (CID 91520743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).