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

C23H33ClN6O2S — CID 56680184

IUPACN-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
SMILESCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(C)(=O)=O)n3)cc2CC1
InChIInChI=1S/C23H33ClN6O2S/c1-3-30-12-10-16-8-9-18(14-17(16)11-13-30)26-23-25-15-19(24)22(28-23)27-20-6-4-5-7-21(20)29-33(2,31)32/h8-9,14-15,20-21,29H,3-7,10-13H2,1-2H3,(H2,25,26,27,28)/t20-,21-/m1/s1
InChIKeyNKGBJFZCCPPWIY-NHCUHLMSSA-N
MW493.08 g/mol
LogP3.57
Rot. Bonds7

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

N-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide (PubChem CID 56680184) has the molecular formula C23H33ClN6O2S and a molecular weight of 493.08 g/mol. Its IUPAC name is N-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
PubChem CID56680184
Molecular FormulaC23H33ClN6O2S
Molecular Weight493.08 g/mol
Exact Mass492.21
IUPAC NameN-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
SMILESCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(C)(=O)=O)n3)cc2CC1
InChIInChI=1S/C23H33ClN6O2S/c1-3-30-12-10-16-8-9-18(14-17(16)11-13-30)26-23-25-15-19(24)22(28-23)27-20-6-4-5-7-21(20)29-33(2,31)32/h8-9,14-15,20-21,29H,3-7,10-13H2,1-2H3,(H2,25,26,27,28)/t20-,21-/m1/s1
InChIKeyNKGBJFZCCPPWIY-NHCUHLMSSA-N
XLogP3.57
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.08
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?
The IUPAC name of N-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide (CID 56680184) is N-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?
The canonical SMILES for N-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide is CCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(C)(=O)=O)n3)cc2CC1.
What is the InChIKey of N-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?
The InChIKey is NKGBJFZCCPPWIY-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H33ClN6O2S/c1-3-30-12-10-16-8-9-18(14-17(16)11-13-30)26-23-25-15-19(24)22(28-23)27-20-6-4-5-7-21(20)29-33(2,31)32/h8-9,14-15,20-21,29H,3-7,10-13H2,1-2H3,(H2,25,26,27,28)/t20-,21-/m1/s1.
What are the key properties of N-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?
N-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide has a molecular weight of 493.08 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 56680184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).