N-[(1R,2R)-2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide

C24H33ClN6O4S — CID 67263574

About N-[(1R,2R)-2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide

N-[(1R,2R)-2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide (PubChem CID 67263574) has the molecular formula C24H33ClN6O4S and a molecular weight of 537.09 g/mol. Its IUPAC name is N-[(1R,2R)-2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
• PubChem CID: 67263574
• Molecular Formula: C24H33ClN6O4S
• Molecular Weight: 537.09 g/mol
• Exact Mass: 536.20
• IUPAC Name: N-[(1R,2R)-2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
• SMILES: CCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(N[C@@H]3CCCC[C@H]3NS(C)(=O)=O)n1)c2OC
• InChI: InChI=1S/C24H33ClN6O4S/c1-4-31-20-13-12-19(22(35-2)15(20)8-7-11-21(31)32)28-24-26-14-16(25)23(29-24)27-17-9-5-6-10-18(17)30-36(3,33)34/h12-14,17-18,30H,4-11H2,1-3H3,(H2,26,27,28,29)/t17-,18-/m1/s1
• InChIKey: COQYGJXVOIIEGX-QZTJIDSGSA-N
• XLogP: 3.84
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.09
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?

The IUPAC name of N-[(1R,2R)-2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide (CID 67263574) is N-[(1R,2R)-2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide.

What is the SMILES notation for N-[(1R,2R)-2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?

The canonical SMILES for N-[(1R,2R)-2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide is CCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(N[C@@H]3CCCC[C@H]3NS(C)(=O)=O)n1)c2OC.

What is the InChIKey of N-[(1R,2R)-2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?

The InChIKey is COQYGJXVOIIEGX-QZTJIDSGSA-N. The full InChI is InChI=1S/C24H33ClN6O4S/c1-4-31-20-13-12-19(22(35-2)15(20)8-7-11-21(31)32)28-24-26-14-16(25)23(29-24)27-17-9-5-6-10-18(17)30-36(3,33)34/h12-14,17-18,30H,4-11H2,1-3H3,(H2,26,27,28,29)/t17-,18-/m1/s1.

What are the key properties of N-[(1R,2R)-2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?

N-[(1R,2R)-2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide has a molecular weight of 537.09 g/mol, XLogP of 3.84, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 67263574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).