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

C24H32ClF3N6O3S — CID 67264155

IUPACN-[(1R,2R)-2-[[5-chloro-2-[[3-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CCCC[C@H]1Nc1nc(Nc2ccc3c(c2)CCN(CC(O)C(F)(F)F)CC3)ncc1Cl
InChIInChI=1S/C24H32ClF3N6O3S/c1-38(36,37)33-20-5-3-2-4-19(20)31-22-18(25)13-29-23(32-22)30-17-7-6-15-8-10-34(11-9-16(15)12-17)14-21(35)24(26,27)28/h6-7,12-13,19-21,33,35H,2-5,8-11,14H2,1H3,(H2,29,30,31,32)/t19-,20-,21?/m1/s1
InChIKeyIHNMDFSBTNABLD-OSBQEZSISA-N
MW577.07 g/mol
LogP3.47
Rot. Bonds8

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

N-[(1R,2R)-2-[[5-chloro-2-[[3-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide (PubChem CID 67264155) has the molecular formula C24H32ClF3N6O3S and a molecular weight of 577.07 g/mol. Its IUPAC name is N-[(1R,2R)-2-[[5-chloro-2-[[3-(3,3,3-trifluoro-2-hydroxypropyl)-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-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
PubChem CID67264155
Molecular FormulaC24H32ClF3N6O3S
Molecular Weight577.07 g/mol
Exact Mass576.19
IUPAC NameN-[(1R,2R)-2-[[5-chloro-2-[[3-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CCCC[C@H]1Nc1nc(Nc2ccc3c(c2)CCN(CC(O)C(F)(F)F)CC3)ncc1Cl
InChIInChI=1S/C24H32ClF3N6O3S/c1-38(36,37)33-20-5-3-2-4-19(20)31-22-18(25)13-29-23(32-22)30-17-7-6-15-8-10-34(11-9-16(15)12-17)14-21(35)24(26,27)28/h6-7,12-13,19-21,33,35H,2-5,8-11,14H2,1H3,(H2,29,30,31,32)/t19-,20-,21?/m1/s1
InChIKeyIHNMDFSBTNABLD-OSBQEZSISA-N
XLogP3.47
TPSA119.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.07
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[(1R,2R)-2-[[5-chloro-2-[(1-methyl-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 67263444
N-[(1R)-2-[[5-chloro-2-[(1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 67263326
(2R)-3-[7-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-1,1,1-trifluoropropan-2-ol
CID 66830092
N-[(1R,2R)-2-[[5-chloro-2-[(1-ethyl-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 67264104
N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 67264465
N-[2-[[5-chloro-2-[(5-oxo-1-propan-2-yl-3,4-dihydro-2H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 77256035
(1S,2S,3R,4R)-3-[[5-chloro-2-[[7-methoxy-3-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 67264541
3-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 123898196
1-[(1R,2R)-1-carbamoyl-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]propane-2-sulfonic acid
CID 87330278
N-[(2R)-2-[[5-chloro-2-[[(6R)-6-(2-hydroxyethylamino)-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 91121850
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
N-[(1R,2R)-2-[[5-chloro-2-[(4-ethyl-7-methoxy-1-methyl-2-oxo-3,5-dihydro-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 67264577

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[[5-chloro-2-[[3-(3,3,3-trifluoro-2-hydroxypropyl)-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-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide (CID 67264155) is N-[(1R,2R)-2-[[5-chloro-2-[[3-(3,3,3-trifluoro-2-hydroxypropyl)-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-(3,3,3-trifluoro-2-hydroxypropyl)-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-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide is CS(=O)(=O)N[C@@H]1CCCC[C@H]1Nc1nc(Nc2ccc3c(c2)CCN(CC(O)C(F)(F)F)CC3)ncc1Cl.
What is the InChIKey of N-[(1R,2R)-2-[[5-chloro-2-[[3-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?
The InChIKey is IHNMDFSBTNABLD-OSBQEZSISA-N. The full InChI is InChI=1S/C24H32ClF3N6O3S/c1-38(36,37)33-20-5-3-2-4-19(20)31-22-18(25)13-29-23(32-22)30-17-7-6-15-8-10-34(11-9-16(15)12-17)14-21(35)24(26,27)28/h6-7,12-13,19-21,33,35H,2-5,8-11,14H2,1H3,(H2,29,30,31,32)/t19-,20-,21?/m1/s1.
What are the key properties of N-[(1R,2R)-2-[[5-chloro-2-[[3-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?
N-[(1R,2R)-2-[[5-chloro-2-[[3-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide has a molecular weight of 577.07 g/mol, XLogP of 3.47, 8 rotatable bonds, 4 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-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 67264155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).