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

C21H30ClN7O2S — CID 67263326

IUPACN-[(1R)-2-[[5-chloro-2-[(1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
SMILESCN1CCNCc2ccc(Nc3ncc(Cl)c(NC4CCCC[C@H]4NS(C)(=O)=O)n3)cc21
InChIInChI=1S/C21H30ClN7O2S/c1-29-10-9-23-12-14-7-8-15(11-19(14)29)25-21-24-13-16(22)20(27-21)26-17-5-3-4-6-18(17)28-32(2,30)31/h7-8,11,13,17-18,23,28H,3-6,9-10,12H2,1-2H3,(H2,24,25,26,27)/t17?,18-/m1/s1
InChIKeyDYVVPSCGCLKFQN-QRWMCTBCSA-N
MW480.04 g/mol
LogP2.69
Rot. Bonds6

About 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

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 (PubChem CID 67263326) has the molecular formula C21H30ClN7O2S and a molecular weight of 480.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(1R)-2-[[5-chloro-2-[(1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
PubChem CID67263326
Molecular FormulaC21H30ClN7O2S
Molecular Weight480.04 g/mol
Exact Mass479.19
IUPAC NameN-[(1R)-2-[[5-chloro-2-[(1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
SMILESCN1CCNCc2ccc(Nc3ncc(Cl)c(NC4CCCC[C@H]4NS(C)(=O)=O)n3)cc21
InChIInChI=1S/C21H30ClN7O2S/c1-29-10-9-23-12-14-7-8-15(11-19(14)29)25-21-24-13-16(22)20(27-21)26-17-5-3-4-6-18(17)28-32(2,30)31/h7-8,11,13,17-18,23,28H,3-6,9-10,12H2,1-2H3,(H2,24,25,26,27)/t17?,18-/m1/s1
InChIKeyDYVVPSCGCLKFQN-QRWMCTBCSA-N
XLogP2.69
TPSA111.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.04
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 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-[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-[[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
2-[[5-chloro-2-[(1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide;hydrochloride
CID 67264456
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-[methyl(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 90839037
N-[2-[(2,5-dichloropyrimidin-4-yl)amino]cyclopentyl]methanesulfonamide
CID 87330140
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-[(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,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-[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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCNCc2ccc(Nc3ncc(Cl)c(NC4CCCC[C@H]4NS(C)(=O)=O)n3)cc21.
What is the InChIKey of 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?
The InChIKey is DYVVPSCGCLKFQN-QRWMCTBCSA-N. The full InChI is InChI=1S/C21H30ClN7O2S/c1-29-10-9-23-12-14-7-8-15(11-19(14)29)25-21-24-13-16(22)20(27-21)26-17-5-3-4-6-18(17)28-32(2,30)31/h7-8,11,13,17-18,23,28H,3-6,9-10,12H2,1-2H3,(H2,24,25,26,27)/t17?,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 480.04 g/mol, XLogP of 2.69, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67263326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).