3-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(dimethylamino)azetidine-1-carboximidoyl]benzamide;methane

C32H31ClF2N8O — CID 160558559

About 3-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(dimethylamino)azetidine-1-carboximidoyl]benzamide;methane

3-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(dimethylamino)azetidine-1-carboximidoyl]benzamide;methane (PubChem CID 160558559) has the molecular formula C32H31ClF2N8O and a molecular weight of 617.10 g/mol. Its IUPAC name is 3-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(dimethylamino)azetidine-1-carboximidoyl]benzamide;methane.

Molecular Properties

• Compound Name: 3-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(dimethylamino)azetidine-1-carboximidoyl]benzamide;methane
• PubChem CID: 160558559
• Molecular Formula: C32H31ClF2N8O
• Molecular Weight: 617.10 g/mol
• Exact Mass: 616.23
• IUPAC Name: 3-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(dimethylamino)azetidine-1-carboximidoyl]benzamide;methane
• SMILES: C.[H]/N=C(/NC(=O)c1cccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)c1)N1CC(N(C)C)C1
• InChI: InChI=1S/C31H27ClF2N8O.CH4/c1-41(2)21-15-42(16-21)30(35)40-29(43)17-5-3-6-20(11-17)38-31-37-14-18-13-36-28(26-24(33)7-4-8-25(26)34)23-12-19(32)9-10-22(23)27(18)39-31;/h3-12,14,21H,13,15-16H2,1-2H3,(H2,35,40,43)(H,37,38,39);1H4
• InChIKey: QYZWOTOASLYOQB-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 109.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.10
LogP ≤ 5	5.72
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 3-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(dimethylamino)azetidine-1-carboximidoyl]benzamide;methane?

The IUPAC name of 3-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(dimethylamino)azetidine-1-carboximidoyl]benzamide;methane (CID 160558559) is 3-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(dimethylamino)azetidine-1-carboximidoyl]benzamide;methane.

What is the SMILES notation for 3-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(dimethylamino)azetidine-1-carboximidoyl]benzamide;methane?

The canonical SMILES for 3-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(dimethylamino)azetidine-1-carboximidoyl]benzamide;methane is C.[H]/N=C(/NC(=O)c1cccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)c1)N1CC(N(C)C)C1.

What is the InChIKey of 3-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(dimethylamino)azetidine-1-carboximidoyl]benzamide;methane?

The InChIKey is QYZWOTOASLYOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClF2N8O.CH4/c1-41(2)21-15-42(16-21)30(35)40-29(43)17-5-3-6-20(11-17)38-31-37-14-18-13-36-28(26-24(33)7-4-8-25(26)34)23-12-19(32)9-10-22(23)27(18)39-31;/h3-12,14,21H,13,15-16H2,1-2H3,(H2,35,40,43)(H,37,38,39);1H4.

What are the key properties of 3-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(dimethylamino)azetidine-1-carboximidoyl]benzamide;methane?

3-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(dimethylamino)azetidine-1-carboximidoyl]benzamide;methane has a molecular weight of 617.10 g/mol, XLogP of 5.72, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(dimethylamino)azetidine-1-carboximidoyl]benzamide;methane is sourced from PubChem (CID 160558559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).