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

C22H32ClN7O4S2 — CID 67263444

IUPACN-[(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
SMILESCN1CCN(S(C)(=O)=O)Cc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(C)(=O)=O)n3)cc21
InChIInChI=1S/C22H32ClN7O4S2/c1-29-10-11-30(36(3,33)34)14-15-8-9-16(12-20(15)29)25-22-24-13-17(23)21(27-22)26-18-6-4-5-7-19(18)28-35(2,31)32/h8-9,12-13,18-19,28H,4-7,10-11,14H2,1-3H3,(H2,24,25,26,27)/t18-,19-/m1/s1
InChIKeyKTPIOTWMCHJEKU-RTBURBONSA-N
MW558.13 g/mol
LogP2.36
Rot. Bonds7

About 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

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 (PubChem CID 67263444) has the molecular formula C22H32ClN7O4S2 and a molecular weight of 558.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID67263444
Molecular FormulaC22H32ClN7O4S2
Molecular Weight558.13 g/mol
Exact Mass557.16
IUPAC NameN-[(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
SMILESCN1CCN(S(C)(=O)=O)Cc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(C)(=O)=O)n3)cc21
InChIInChI=1S/C22H32ClN7O4S2/c1-29-10-11-30(36(3,33)34)14-15-8-9-16(12-20(15)29)25-22-24-13-17(23)21(27-22)26-18-6-4-5-7-19(18)28-35(2,31)32/h8-9,12-13,18-19,28H,4-7,10-11,14H2,1-3H3,(H2,24,25,26,27)/t18-,19-/m1/s1
InChIKeyKTPIOTWMCHJEKU-RTBURBONSA-N
XLogP2.36
TPSA136.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.13
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[[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
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
2-[8-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethyl acetate
CID 67264479
N-[(1R,2R)-2-[chloro-[2-[[4-(2-hydroxyethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 129111163
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
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-[(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-[(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-[[2-[(4-benzyl-7-methoxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-6-yl)amino]-5-chloropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 25158499

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(S(C)(=O)=O)Cc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(C)(=O)=O)n3)cc21.
What is the InChIKey of 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?
The InChIKey is KTPIOTWMCHJEKU-RTBURBONSA-N. The full InChI is InChI=1S/C22H32ClN7O4S2/c1-29-10-11-30(36(3,33)34)14-15-8-9-16(12-20(15)29)25-22-24-13-17(23)21(27-22)26-18-6-4-5-7-19(18)28-35(2,31)32/h8-9,12-13,18-19,28H,4-7,10-11,14H2,1-3H3,(H2,24,25,26,27)/t18-,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 558.13 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67263444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).