N-[[4-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;N-[[4-[[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;4-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-N-(4-methoxy-3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine

C66H78ClN19O7S3 — CID 159563386

IUPACN-[[4-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;N-[[4-[[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;4-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-N-(4-methoxy-3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine
SMILESCCS(=O)(=O)N1CCc2cc(Nc3nc(Nc4cc(C)c(OC)c(C)c4)ncc3C)ccc2C1.Cc1cnc(Nc2cc(C3CC3)[nH]n2)nc1Nc1ccc(CNS(=O)(=O)C2CC2)cc1.O=S(=O)(NCc1ccc(Nc2nc(Nc3cc(C4CC4)[nH]n3)ncc2Cl)cc1)C1CC1
InChIInChI=1S/C25H31N5O3S.C21H25N7O2S.C20H22ClN7O2S/c1-6-34(31,32)30-10-9-19-13-21(8-7-20(19)15-30)27-24-18(4)14-26-25(29-24)28-22-11-16(2)23(33-5)17(3)12-22;1-13-11-22-21(25-19-10-18(27-28-19)15-4-5-15)26-20(13)24-16-6-2-14(3-7-16)12-23-31(29,30)17-8-9-17;21-16-11-22-20(25-18-9-17(27-28-18)13-3-4-13)26-19(16)24-14-5-1-12(2-6-14)10-23-31(29,30)15-7-8-15/h7-8,11-14H,6,9-10,15H2,1-5H3,(H2,26,27,28,29);2-3,6-7,10-11,15,17,23H,4-5,8-9,12H2,1H3,(H3,22,24,25,26,27,28);1-2,5-6,9,11,13,15,23H,3-4,7-8,10H2,(H3,22,24,25,26,27,28)
InChIKeyMGXDDPQGWHONLR-UHFFFAOYSA-N
MW1381.13 g/mol
LogP11.86
Rot. Bonds25

About N-[[4-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;N-[[4-[[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;4-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-N-(4-methoxy-3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine

N-[[4-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;N-[[4-[[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;4-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-N-(4-methoxy-3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine (PubChem CID 159563386) has the molecular formula C66H78ClN19O7S3 and a molecular weight of 1381.13 g/mol. Its IUPAC name is N-[[4-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;N-[[4-[[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;4-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-N-(4-methoxy-3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound NameN-[[4-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;N-[[4-[[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;4-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-N-(4-methoxy-3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine
PubChem CID159563386
Molecular FormulaC66H78ClN19O7S3
Molecular Weight1381.13 g/mol
Exact Mass1379.52
IUPAC NameN-[[4-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;N-[[4-[[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;4-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-N-(4-methoxy-3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine
SMILESCCS(=O)(=O)N1CCc2cc(Nc3nc(Nc4cc(C)c(OC)c(C)c4)ncc3C)ccc2C1.Cc1cnc(Nc2cc(C3CC3)[nH]n2)nc1Nc1ccc(CNS(=O)(=O)C2CC2)cc1.O=S(=O)(NCc1ccc(Nc2nc(Nc3cc(C4CC4)[nH]n3)ncc2Cl)cc1)C1CC1
InChIInChI=1S/C25H31N5O3S.C21H25N7O2S.C20H22ClN7O2S/c1-6-34(31,32)30-10-9-19-13-21(8-7-20(19)15-30)27-24-18(4)14-26-25(29-24)28-22-11-16(2)23(33-5)17(3)12-22;1-13-11-22-21(25-19-10-18(27-28-19)15-4-5-15)26-20(13)24-16-6-2-14(3-7-16)12-23-31(29,30)17-8-9-17;21-16-11-22-20(25-18-9-17(27-28-18)13-3-4-13)26-19(16)24-14-5-1-12(2-6-14)10-23-31(29,30)15-7-8-15/h7-8,11-14H,6,9-10,15H2,1-5H3,(H2,26,27,28,29);2-3,6-7,10-11,15,17,23H,4-5,8-9,12H2,1H3,(H3,22,24,25,26,27,28);1-2,5-6,9,11,13,15,23H,3-4,7-8,10H2,(H3,22,24,25,26,27,28)
InChIKeyMGXDDPQGWHONLR-UHFFFAOYSA-N
XLogP11.86
TPSA345.83 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001381.13
LogP ≤ 511.86
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

Analyze N-[[4-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;N-[[4-[[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;4-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-N-(4-methoxy-3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine with MolForge

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Related Compounds

N-[[4-[[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 58217539
N-[[4-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 67093777
N-[[4-[[2-(3,5-dichloro-4-methoxyanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 67093890
5-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide
CID 69263967
N-[[3-[[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 25073488
N-[[4-[[2-[[(8bR)-2-oxo-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-7-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 58496226
4-[[5-chloro-4-[4-[(cyclopropylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 69263458
5-chloro-2-(4-ethoxy-3,5-dimethylanilino)-4-[4-[(sulfamoylamino)methyl]anilino]pyrimidine
CID 67093726
5-chloro-2-(3,4-dimethoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine
CID 25070986
N-benzyl-3-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69263619
5-chloro-4-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 25070016
2-chloro-N-[[4-[[2-(3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropane-1-sulfonamide
CID 67093827

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;N-[[4-[[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;4-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-N-(4-methoxy-3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine?
The IUPAC name of N-[[4-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;N-[[4-[[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;4-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-N-(4-methoxy-3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine (CID 159563386) is N-[[4-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;N-[[4-[[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;4-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-N-(4-methoxy-3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine.
What is the SMILES notation for N-[[4-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;N-[[4-[[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;4-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-N-(4-methoxy-3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine?
The canonical SMILES for N-[[4-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;N-[[4-[[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;4-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-N-(4-methoxy-3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine is CCS(=O)(=O)N1CCc2cc(Nc3nc(Nc4cc(C)c(OC)c(C)c4)ncc3C)ccc2C1.Cc1cnc(Nc2cc(C3CC3)[nH]n2)nc1Nc1ccc(CNS(=O)(=O)C2CC2)cc1.O=S(=O)(NCc1ccc(Nc2nc(Nc3cc(C4CC4)[nH]n3)ncc2Cl)cc1)C1CC1.
What is the InChIKey of N-[[4-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;N-[[4-[[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;4-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-N-(4-methoxy-3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine?
The InChIKey is MGXDDPQGWHONLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S.C21H25N7O2S.C20H22ClN7O2S/c1-6-34(31,32)30-10-9-19-13-21(8-7-20(19)15-30)27-24-18(4)14-26-25(29-24)28-22-11-16(2)23(33-5)17(3)12-22;1-13-11-22-21(25-19-10-18(27-28-19)15-4-5-15)26-20(13)24-16-6-2-14(3-7-16)12-23-31(29,30)17-8-9-17;21-16-11-22-20(25-18-9-17(27-28-18)13-3-4-13)26-19(16)24-14-5-1-12(2-6-14)10-23-31(29,30)15-7-8-15/h7-8,11-14H,6,9-10,15H2,1-5H3,(H2,26,27,28,29);2-3,6-7,10-11,15,17,23H,4-5,8-9,12H2,1H3,(H3,22,24,25,26,27,28);1-2,5-6,9,11,13,15,23H,3-4,7-8,10H2,(H3,22,24,25,26,27,28).
What are the key properties of N-[[4-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;N-[[4-[[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;4-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-N-(4-methoxy-3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine?
N-[[4-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;N-[[4-[[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;4-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-N-(4-methoxy-3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine has a molecular weight of 1381.13 g/mol, XLogP of 11.86, 25 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;N-[[4-[[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;4-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-N-(4-methoxy-3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 159563386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).