N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]-N-ethylmethanesulfonamide

C27H41ClN6O4S — CID 56663174

About N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]-N-ethylmethanesulfonamide

N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]-N-ethylmethanesulfonamide (PubChem CID 56663174) has the molecular formula C27H41ClN6O4S and a molecular weight of 581.18 g/mol. Its IUPAC name is N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]-N-ethylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]-N-ethylmethanesulfonamide
• PubChem CID: 56663174
• Molecular Formula: C27H41ClN6O4S
• Molecular Weight: 581.18 g/mol
• Exact Mass: 580.26
• IUPAC Name: N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]-N-ethylmethanesulfonamide
• SMILES: CCN([C@@H]1CCCC[C@H]1Nc1nc(Nc2cc3c(cc2OC)CCN(CCOC)CC3)ncc1Cl)S(C)(=O)=O
• InChI: InChI=1S/C27H41ClN6O4S/c1-5-34(39(4,35)36)24-9-7-6-8-22(24)30-26-21(28)18-29-27(32-26)31-23-16-19-10-12-33(14-15-37-2)13-11-20(19)17-25(23)38-3/h16-18,22,24H,5-15H2,1-4H3,(H2,29,30,31,32)/t22-,24-/m1/s1
• InChIKey: LIWMTOPLJLFZKX-ISKFKSNPSA-N
• XLogP: 3.93
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.18
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]-N-ethylmethanesulfonamide?

The IUPAC name of N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]-N-ethylmethanesulfonamide (CID 56663174) is N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]-N-ethylmethanesulfonamide.

What is the SMILES notation for N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]-N-ethylmethanesulfonamide?

The canonical SMILES for N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]-N-ethylmethanesulfonamide is CCN([C@@H]1CCCC[C@H]1Nc1nc(Nc2cc3c(cc2OC)CCN(CCOC)CC3)ncc1Cl)S(C)(=O)=O.

What is the InChIKey of N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]-N-ethylmethanesulfonamide?

The InChIKey is LIWMTOPLJLFZKX-ISKFKSNPSA-N. The full InChI is InChI=1S/C27H41ClN6O4S/c1-5-34(39(4,35)36)24-9-7-6-8-22(24)30-26-21(28)18-29-27(32-26)31-23-16-19-10-12-33(14-15-37-2)13-11-20(19)17-25(23)38-3/h16-18,22,24H,5-15H2,1-4H3,(H2,29,30,31,32)/t22-,24-/m1/s1.

What are the key properties of N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]-N-ethylmethanesulfonamide?

N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]-N-ethylmethanesulfonamide has a molecular weight of 581.18 g/mol, XLogP of 3.93, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]-N-ethylmethanesulfonamide is sourced from PubChem (CID 56663174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).