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]ethanesulfonamide

C25H37ClN6O3S — CID 56676868

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]ethanesulfonamide

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]ethanesulfonamide (PubChem CID 56676868) has the molecular formula C25H37ClN6O3S and a molecular weight of 537.13 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]ethanesulfonamide.

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]ethanesulfonamide
• PubChem CID: 56676868
• Molecular Formula: C25H37ClN6O3S
• Molecular Weight: 537.13 g/mol
• Exact Mass: 536.23
• 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]ethanesulfonamide
• SMILES: CCS(=O)(=O)N[C@@H]1CCCC[C@H]1Nc1nc(Nc2ccc3c(c2)CCN(CCOC)CC3)ncc1Cl
• InChI: InChI=1S/C25H37ClN6O3S/c1-3-36(33,34)31-23-7-5-4-6-22(23)29-24-21(26)17-27-25(30-24)28-20-9-8-18-10-12-32(14-15-35-2)13-11-19(18)16-20/h8-9,16-17,22-23,31H,3-7,10-15H2,1-2H3,(H2,27,28,29,30)/t22-,23-/m1/s1
• InChIKey: RKSKGSQDRZHVPG-DHIUTWEWSA-N
• XLogP: 3.58
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.13
LogP ≤ 5	3.58
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]ethanesulfonamide?

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]ethanesulfonamide (CID 56676868) 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]ethanesulfonamide.

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]ethanesulfonamide?

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]ethanesulfonamide is CCS(=O)(=O)N[C@@H]1CCCC[C@H]1Nc1nc(Nc2ccc3c(c2)CCN(CCOC)CC3)ncc1Cl.

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]ethanesulfonamide?

The InChIKey is RKSKGSQDRZHVPG-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H37ClN6O3S/c1-3-36(33,34)31-23-7-5-4-6-22(23)29-24-21(26)17-27-25(30-24)28-20-9-8-18-10-12-32(14-15-35-2)13-11-19(18)16-20/h8-9,16-17,22-23,31H,3-7,10-15H2,1-2H3,(H2,27,28,29,30)/t22-,23-/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]ethanesulfonamide?

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]ethanesulfonamide has a molecular weight of 537.13 g/mol, XLogP of 3.58, 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]ethanesulfonamide is sourced from PubChem (CID 56676868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).