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

C25H35ClN6O3S — CID 67264104

IUPACN-[(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
SMILESCCN1C(=O)CCC(C)(C)c2cc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(C)(=O)=O)n3)ccc21
InChIInChI=1S/C25H35ClN6O3S/c1-5-32-21-11-10-16(14-17(21)25(2,3)13-12-22(32)33)28-24-27-15-18(26)23(30-24)29-19-8-6-7-9-20(19)31-36(4,34)35/h10-11,14-15,19-20,31H,5-9,12-13H2,1-4H3,(H2,27,28,29,30)/t19-,20-/m1/s1
InChIKeyCPANSGQIEHLRRL-WOJBJXKFSA-N
MW535.11 g/mol
LogP4.57
Rot. Bonds7

About 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

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 (PubChem CID 67264104) has the molecular formula C25H35ClN6O3S and a molecular weight of 535.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID67264104
Molecular FormulaC25H35ClN6O3S
Molecular Weight535.11 g/mol
Exact Mass534.22
IUPAC NameN-[(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
SMILESCCN1C(=O)CCC(C)(C)c2cc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(C)(=O)=O)n3)ccc21
InChIInChI=1S/C25H35ClN6O3S/c1-5-32-21-11-10-16(14-17(21)25(2,3)13-12-22(32)33)28-24-27-15-18(26)23(30-24)29-19-8-6-7-9-20(19)31-36(4,34)35/h10-11,14-15,19-20,31H,5-9,12-13H2,1-4H3,(H2,27,28,29,30)/t19-,20-/m1/s1
InChIKeyCPANSGQIEHLRRL-WOJBJXKFSA-N
XLogP4.57
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.11
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

N-[(1R,2R)-2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 67263574
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
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,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
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-[(1,5,5-trimethyl-2-oxo-3,4-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 154035627
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
N-[2-[(2,5-dichloropyrimidin-4-yl)amino]cyclopentyl]methanesulfonamide
CID 87330140
7-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one
CID 118272822
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-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-5,5-dimethyl-2-oxo-4-(2,2,2-trifluoroacetyl)-1,3-dihydro-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 86634049
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C(=O)CCC(C)(C)c2cc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(C)(=O)=O)n3)ccc21.
What is the InChIKey of 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?
The InChIKey is CPANSGQIEHLRRL-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H35ClN6O3S/c1-5-32-21-11-10-16(14-17(21)25(2,3)13-12-22(32)33)28-24-27-15-18(26)23(30-24)29-19-8-6-7-9-20(19)31-36(4,34)35/h10-11,14-15,19-20,31H,5-9,12-13H2,1-4H3,(H2,27,28,29,30)/t19-,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 535.11 g/mol, XLogP of 4.57, 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-[(1-ethyl-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 67264104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).