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

C23H32ClN7O3S — CID 77256035

IUPACN-[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
SMILESCC(C)N1CCNC(=O)c2ccc(Nc3ncc(Cl)c(NC4CCCCC4NS(C)(=O)=O)n3)cc21
InChIInChI=1S/C23H32ClN7O3S/c1-14(2)31-11-10-25-22(32)16-9-8-15(12-20(16)31)27-23-26-13-17(24)21(29-23)28-18-6-4-5-7-19(18)30-35(3,33)34/h8-9,12-14,18-19,30H,4-7,10-11H2,1-3H3,(H,25,32)(H2,26,27,28,29)
InChIKeyOZNFPJUCDPBBKB-UHFFFAOYSA-N
MW522.08 g/mol
LogP3.10
Rot. Bonds7

About 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

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 (PubChem CID 77256035) has the molecular formula C23H32ClN7O3S and a molecular weight of 522.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID77256035
Molecular FormulaC23H32ClN7O3S
Molecular Weight522.08 g/mol
Exact Mass521.20
IUPAC NameN-[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
SMILESCC(C)N1CCNC(=O)c2ccc(Nc3ncc(Cl)c(NC4CCCCC4NS(C)(=O)=O)n3)cc21
InChIInChI=1S/C23H32ClN7O3S/c1-14(2)31-11-10-25-22(32)16-9-8-15(12-20(16)31)27-23-26-13-17(24)21(29-23)28-18-6-4-5-7-19(18)30-35(3,33)34/h8-9,12-14,18-19,30H,4-7,10-11H2,1-3H3,(H,25,32)(H2,26,27,28,29)
InChIKeyOZNFPJUCDPBBKB-UHFFFAOYSA-N
XLogP3.10
TPSA128.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.08
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 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-[(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-[(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-[2-[(2,5-dichloropyrimidin-4-yl)amino]cyclopentyl]methanesulfonamide
CID 87330140
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-[(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-[methyl(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 90839037
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-[[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
2-[[5-chloro-2-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66830512
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N1CCNC(=O)c2ccc(Nc3ncc(Cl)c(NC4CCCCC4NS(C)(=O)=O)n3)cc21.
What is the InChIKey of 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?
The InChIKey is OZNFPJUCDPBBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN7O3S/c1-14(2)31-11-10-25-22(32)16-9-8-15(12-20(16)31)27-23-26-13-17(24)21(29-23)28-18-6-4-5-7-19(18)30-35(3,33)34/h8-9,12-14,18-19,30H,4-7,10-11H2,1-3H3,(H,25,32)(H2,26,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 522.08 g/mol, XLogP of 3.10, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 77256035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).