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

C26H39ClN6O3S — CID 56683526

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

N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]propane-2-sulfonamide (PubChem CID 56683526) has the molecular formula C26H39ClN6O3S and a molecular weight of 551.16 g/mol. Its IUPAC name is N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]propane-2-sulfonamide
• PubChem CID: 56683526
• Molecular Formula: C26H39ClN6O3S
• Molecular Weight: 551.16 g/mol
• Exact Mass: 550.25
• IUPAC Name: N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]propane-2-sulfonamide
• SMILES: COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(=O)(=O)C(C)C)n3)cc2CC1
• InChI: InChI=1S/C26H39ClN6O3S/c1-18(2)37(34,35)32-24-7-5-4-6-23(24)30-25-22(27)17-28-26(31-25)29-21-9-8-19-10-12-33(14-15-36-3)13-11-20(19)16-21/h8-9,16-18,23-24,32H,4-7,10-15H2,1-3H3,(H2,28,29,30,31)/t23-,24-/m1/s1
• InChIKey: WGJBSJUYFRIRHW-DNQXCXABSA-N
• XLogP: 3.97
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.16
LogP ≤ 5	3.97
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-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]propane-2-sulfonamide?

The IUPAC name of N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]propane-2-sulfonamide (CID 56683526) is N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]propane-2-sulfonamide.

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

The canonical SMILES for N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]propane-2-sulfonamide is COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(=O)(=O)C(C)C)n3)cc2CC1.

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

The InChIKey is WGJBSJUYFRIRHW-DNQXCXABSA-N. The full InChI is InChI=1S/C26H39ClN6O3S/c1-18(2)37(34,35)32-24-7-5-4-6-23(24)30-25-22(27)17-28-26(31-25)29-21-9-8-19-10-12-33(14-15-36-3)13-11-20(19)16-21/h8-9,16-18,23-24,32H,4-7,10-15H2,1-3H3,(H2,28,29,30,31)/t23-,24-/m1/s1.

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

N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]propane-2-sulfonamide has a molecular weight of 551.16 g/mol, XLogP of 3.97, 10 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-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]propane-2-sulfonamide is sourced from PubChem (CID 56683526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).