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

C28H34ClN7O4S — CID 25158499

IUPACN-[(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
SMILESCOc1ccc2c(c1Nc1ncc(Cl)c(N[C@@H]3CCCC[C@H]3NS(C)(=O)=O)n1)CN(Cc1ccccc1)CC(=O)N2
InChIInChI=1S/C28H34ClN7O4S/c1-40-24-13-12-21-19(16-36(17-25(37)31-21)15-18-8-4-3-5-9-18)26(24)33-28-30-14-20(29)27(34-28)32-22-10-6-7-11-23(22)35-41(2,38)39/h3-5,8-9,12-14,22-23,35H,6-7,10-11,15-17H2,1-2H3,(H,31,37)(H2,30,32,33,34)/t22-,23-/m1/s1
InChIKeyJEKKPENDTHBOPH-DHIUTWEWSA-N
MW600.15 g/mol
LogP4.11
Rot. Bonds9

About 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

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 (PubChem CID 25158499) has the molecular formula C28H34ClN7O4S and a molecular weight of 600.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID25158499
Molecular FormulaC28H34ClN7O4S
Molecular Weight600.15 g/mol
Exact Mass599.21
IUPAC NameN-[(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
SMILESCOc1ccc2c(c1Nc1ncc(Cl)c(N[C@@H]3CCCC[C@H]3NS(C)(=O)=O)n1)CN(Cc1ccccc1)CC(=O)N2
InChIInChI=1S/C28H34ClN7O4S/c1-40-24-13-12-21-19(16-36(17-25(37)31-21)15-18-8-4-3-5-9-18)26(24)33-28-30-14-20(29)27(34-28)32-22-10-6-7-11-23(22)35-41(2,38)39/h3-5,8-9,12-14,22-23,35H,6-7,10-11,15-17H2,1-2H3,(H,31,37)(H2,30,32,33,34)/t22-,23-/m1/s1
InChIKeyJEKKPENDTHBOPH-DHIUTWEWSA-N
XLogP4.11
TPSA137.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.15
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 53482132
N-((1R,2R)-2-{5-Chloro-2-[8-methoxy-3-(2-methoxy-ethyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ylamino]-pyrimidin-4-ylamino}-cyclohexyl)-N-ethyl-methanesulfonamide
CID 56663174
N-((1R,2R)-2-{5-Chloro-2-[8-methoxy-3-(2-methoxy-ethyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ylamino]-pyrimidin-4-ylamino}-cyclohexyl)-N-methyl-methanesulfonamide
CID 56676869
US11248003, Example TRE-069
CID 142497242
N-[3-[[5-chloro-2-[2-methyl-4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145980524
N-[3-[[5-chloro-2-[2-methoxy-4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145989401
N-[3-[[5-chloro-2-[2-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145992300
N-[3-[[5-chloro-2-[4-[3-(4-ethylpiperazin-1-yl)propoxy]-2-methylanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145989960
US11253516, Example 16
CID 142497236
US11253516, Example 17
CID 142497248
US11253516, Example 12
CID 142497251
US11253516, Example 15
CID 142497263

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1Nc1ncc(Cl)c(N[C@@H]3CCCC[C@H]3NS(C)(=O)=O)n1)CN(Cc1ccccc1)CC(=O)N2.
What is the InChIKey of 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?
The InChIKey is JEKKPENDTHBOPH-DHIUTWEWSA-N. The full InChI is InChI=1S/C28H34ClN7O4S/c1-40-24-13-12-21-19(16-36(17-25(37)31-21)15-18-8-4-3-5-9-18)26(24)33-28-30-14-20(29)27(34-28)32-22-10-6-7-11-23(22)35-41(2,38)39/h3-5,8-9,12-14,22-23,35H,6-7,10-11,15-17H2,1-2H3,(H,31,37)(H2,30,32,33,34)/t22-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 600.15 g/mol, XLogP of 4.11, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25158499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).