N-[2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-methylpropyl]-1-[[2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-methylpropyl]-methylsulfonylamino]methanesulfonamide

C42H60Cl2N12O4S2 — CID 87458409

About N-[2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-methylpropyl]-1-[[2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-methylpropyl]-methylsulfonylamino]methanesulfonamide

N-[2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-methylpropyl]-1-[[2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-methylpropyl]-methylsulfonylamino]methanesulfonamide (PubChem CID 87458409) has the molecular formula C42H60Cl2N12O4S2 and a molecular weight of 932.06 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-methylpropyl]-1-[[2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-methylpropyl]-methylsulfonylamino]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-methylpropyl]-1-[[2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-methylpropyl]-methylsulfonylamino]methanesulfonamide
• PubChem CID: 87458409
• Molecular Formula: C42H60Cl2N12O4S2
• Molecular Weight: 932.06 g/mol
• Exact Mass: 930.37
• IUPAC Name: N-[2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-methylpropyl]-1-[[2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-methylpropyl]-methylsulfonylamino]methanesulfonamide
• SMILES: CCN1CCc2ccc(Nc3ncc(Cl)c(NC(C)(C)CNS(=O)(=O)CN(CC(C)(C)Nc4nc(Nc5ccc6c(c5)CCN(CC)CC6)ncc4Cl)S(C)(=O)=O)n3)cc2CC1
• InChI: InChI=1S/C42H60Cl2N12O4S2/c1-8-54-18-14-29-10-12-33(22-31(29)16-20-54)48-39-45-24-35(43)37(50-39)52-41(3,4)26-47-62(59,60)28-56(61(7,57)58)27-42(5,6)53-38-36(44)25-46-40(51-38)49-34-13-11-30-15-19-55(9-2)21-17-32(30)23-34/h10-13,22-25,47H,8-9,14-21,26-28H2,1-7H3,(H2,45,48,50,52)(H2,46,49,51,53)
• InChIKey: CHDCDMKOVXMOGW-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 189.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.06
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-methylpropyl]-1-[[2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-methylpropyl]-methylsulfonylamino]methanesulfonamide?

The IUPAC name of N-[2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-methylpropyl]-1-[[2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-methylpropyl]-methylsulfonylamino]methanesulfonamide (CID 87458409) is N-[2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-methylpropyl]-1-[[2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-methylpropyl]-methylsulfonylamino]methanesulfonamide.

What is the SMILES notation for N-[2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-methylpropyl]-1-[[2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-methylpropyl]-methylsulfonylamino]methanesulfonamide?

The canonical SMILES for N-[2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-methylpropyl]-1-[[2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-methylpropyl]-methylsulfonylamino]methanesulfonamide is CCN1CCc2ccc(Nc3ncc(Cl)c(NC(C)(C)CNS(=O)(=O)CN(CC(C)(C)Nc4nc(Nc5ccc6c(c5)CCN(CC)CC6)ncc4Cl)S(C)(=O)=O)n3)cc2CC1.

What is the InChIKey of N-[2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-methylpropyl]-1-[[2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-methylpropyl]-methylsulfonylamino]methanesulfonamide?

The InChIKey is CHDCDMKOVXMOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60Cl2N12O4S2/c1-8-54-18-14-29-10-12-33(22-31(29)16-20-54)48-39-45-24-35(43)37(50-39)52-41(3,4)26-47-62(59,60)28-56(61(7,57)58)27-42(5,6)53-38-36(44)25-46-40(51-38)49-34-13-11-30-15-19-55(9-2)21-17-32(30)23-34/h10-13,22-25,47H,8-9,14-21,26-28H2,1-7H3,(H2,45,48,50,52)(H2,46,49,51,53).

What are the key properties of N-[2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-methylpropyl]-1-[[2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-methylpropyl]-methylsulfonylamino]methanesulfonamide?

N-[2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-methylpropyl]-1-[[2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-methylpropyl]-methylsulfonylamino]methanesulfonamide has a molecular weight of 932.06 g/mol, XLogP of 6.12, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-methylpropyl]-1-[[2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-methylpropyl]-methylsulfonylamino]methanesulfonamide is sourced from PubChem (CID 87458409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).