2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide

C25H24ClN7O3 — CID 87172122

About 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide

2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide (PubChem CID 87172122) has the molecular formula C25H24ClN7O3 and a molecular weight of 505.97 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide
• PubChem CID: 87172122
• Molecular Formula: C25H24ClN7O3
• Molecular Weight: 505.97 g/mol
• Exact Mass: 505.16
• IUPAC Name: 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)NCC#N)c1Nc1nc(Nc2ccc3c(c2)CCCC(=O)N3C)ncc1Cl
• InChI: InChI=1S/C25H24ClN7O3/c1-33-19-10-9-16(13-15(19)5-3-8-21(33)34)30-25-29-14-18(26)23(32-25)31-22-17(24(35)28-12-11-27)6-4-7-20(22)36-2/h4,6-7,9-10,13-14H,3,5,8,12H2,1-2H3,(H,28,35)(H2,29,30,31,32)
• InChIKey: POHDSRYINHDQFP-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 132.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.97
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide?

The IUPAC name of 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide (CID 87172122) is 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide.

What is the SMILES notation for 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide?

The canonical SMILES for 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide is COc1cccc(C(=O)NCC#N)c1Nc1nc(Nc2ccc3c(c2)CCCC(=O)N3C)ncc1Cl.

What is the InChIKey of 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide?

The InChIKey is POHDSRYINHDQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN7O3/c1-33-19-10-9-16(13-15(19)5-3-8-21(33)34)30-25-29-14-18(26)23(32-25)31-22-17(24(35)28-12-11-27)6-4-7-20(22)36-2/h4,6-7,9-10,13-14H,3,5,8,12H2,1-2H3,(H,28,35)(H2,29,30,31,32).

What are the key properties of 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide?

2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide has a molecular weight of 505.97 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide is sourced from PubChem (CID 87172122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).