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

C26H25ClN6O2 — CID 53317525

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

2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methyl-N-prop-2-ynylbenzamide (PubChem CID 53317525) has the molecular formula C26H25ClN6O2 and a molecular weight of 488.98 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-methyl-N-prop-2-ynylbenzamide.

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-methyl-N-prop-2-ynylbenzamide
• PubChem CID: 53317525
• Molecular Formula: C26H25ClN6O2
• Molecular Weight: 488.98 g/mol
• Exact Mass: 488.17
• IUPAC Name: 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methyl-N-prop-2-ynylbenzamide
• SMILES: C#CCN(C)C(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCCC(=O)N3C)ncc1Cl
• InChI: InChI=1S/C26H25ClN6O2/c1-4-14-32(2)25(35)19-9-5-6-10-21(19)30-24-20(27)16-28-26(31-24)29-18-12-13-22-17(15-18)8-7-11-23(34)33(22)3/h1,5-6,9-10,12-13,15-16H,7-8,11,14H2,2-3H3,(H2,28,29,30,31)
• InChIKey: OAWPNFPUAKEBNK-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.98
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', '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-methyl-N-prop-2-ynylbenzamide?

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-methyl-N-prop-2-ynylbenzamide (CID 53317525) is 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methyl-N-prop-2-ynylbenzamide.

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-methyl-N-prop-2-ynylbenzamide?

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-methyl-N-prop-2-ynylbenzamide is C#CCN(C)C(=O)c1ccccc1Nc1nc(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-methyl-N-prop-2-ynylbenzamide?

The InChIKey is OAWPNFPUAKEBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O2/c1-4-14-32(2)25(35)19-9-5-6-10-21(19)30-24-20(27)16-28-26(31-24)29-18-12-13-22-17(15-18)8-7-11-23(34)33(22)3/h1,5-6,9-10,12-13,15-16H,7-8,11,14H2,2-3H3,(H2,28,29,30,31).

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-methyl-N-prop-2-ynylbenzamide?

2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methyl-N-prop-2-ynylbenzamide has a molecular weight of 488.98 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-methyl-N-prop-2-ynylbenzamide is sourced from PubChem (CID 53317525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).