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]methanesulfonamide

C25H37ClN6O4S — CID 53482132

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]methanesulfonamide

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]methanesulfonamide (PubChem CID 53482132) has the molecular formula C25H37ClN6O4S and a molecular weight of 553.13 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]methanesulfonamide.

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]methanesulfonamide
• PubChem CID: 53482132
• Molecular Formula: C25H37ClN6O4S
• Molecular Weight: 553.13 g/mol
• Exact Mass: 552.23
• 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]methanesulfonamide
• SMILES: COCCN1CCc2cc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(C)(=O)=O)n3)c(OC)cc2CC1
• InChI: InChI=1S/C25H37ClN6O4S/c1-35-13-12-32-10-8-17-14-22(23(36-2)15-18(17)9-11-32)29-25-27-16-19(26)24(30-25)28-20-6-4-5-7-21(20)31-37(3,33)34/h14-16,20-21,31H,4-13H2,1-3H3,(H2,27,28,29,30)/t20-,21-/m1/s1
• InChIKey: CABVNJHMFKAWPR-NHCUHLMSSA-N
• XLogP: 3.20
• TPSA: 117.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.13
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
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]methanesulfonamide?

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]methanesulfonamide (CID 53482132) 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]methanesulfonamide.

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]methanesulfonamide?

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]methanesulfonamide is COCCN1CCc2cc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(C)(=O)=O)n3)c(OC)cc2CC1.

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]methanesulfonamide?

The InChIKey is CABVNJHMFKAWPR-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H37ClN6O4S/c1-35-13-12-32-10-8-17-14-22(23(36-2)15-18(17)9-11-32)29-25-27-16-19(26)24(30-25)28-20-6-4-5-7-21(20)31-37(3,33)34/h14-16,20-21,31H,4-13H2,1-3H3,(H2,27,28,29,30)/t20-,21-/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]methanesulfonamide?

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]methanesulfonamide has a molecular weight of 553.13 g/mol, XLogP of 3.20, 10 rotatable bonds, 3 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]methanesulfonamide is sourced from PubChem (CID 53482132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).