sodium;1-[[6-(azetidin-1-yl)-2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]sulfanylpyrimidin-4-yl]amino]but-2-enylideneazanide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-dichlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-tert-butyl-2-fluorophenyl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chloro-2-fluorophenyl)ethanone

C130H120Cl4F5N29NaO5S5- — CID 161031333

IUPACsodium;1-[[6-(azetidin-1-yl)-2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]sulfanylpyrimidin-4-yl]amino]but-2-enylideneazanide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-dichlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-tert-butyl-2-fluorophenyl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chloro-2-fluorophenyl)ethanone
SMILESC/[C-]=C/C(=[N-])Nc1cc(N2CCC2)nc(Sc2ccc(CC(=O)c3cccc(Cl)c3)cc2)n1.CC1=CC(Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)c4cccc(C(C)(C)C)c4F)cc3)n2)=NC1.CC1=CC(Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)c4cccc(Cl)c4F)cc3)n2)=NC1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4c(Cl)cccc4Cl)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3)n2)n[nH]1.[Na+]
InChIInChI=1S/C30H32FN5OS.C26H23ClFN5OS.C25H22ClN5OS.C25H22F3N7OS.C24H21Cl2N7OS.Na/c1-19-15-25(32-18-19)33-26-17-27(36-13-6-14-36)35-29(34-26)38-21-11-9-20(10-12-21)16-24(37)22-7-5-8-23(28(22)31)30(2,3)4;1-16-12-22(29-15-16)30-23-14-24(33-10-3-11-33)32-26(31-23)35-18-8-6-17(7-9-18)13-21(34)19-4-2-5-20(27)25(19)28;1-2-5-22(27)28-23-16-24(31-12-4-13-31)30-25(29-23)33-20-10-8-17(9-11-20)14-21(32)18-6-3-7-19(26)15-18;1-15-13-21(34-33-15)30-20-14-22(35-11-4-12-35)32-24(31-20)37-17-9-7-16(8-10-17)29-23(36)18-5-2-3-6-19(18)25(26,27)28;1-14-12-20(32-31-14)28-19-13-21(33-10-3-11-33)30-24(29-19)35-16-8-6-15(7-9-16)27-23(34)22-17(25)4-2-5-18(22)26;/h5,7-12,15,17H,6,13-14,16,18H2,1-4H3,(H,32,33,34,35);2,4-9,12,14H,3,10-11,13,15H2,1H3,(H,29,30,31,32);3,5-11,15-16H,4,12-14H2,1H3,(H-,27,28,29,30);2-3,5-10,13-14H,4,11-12H2,1H3,(H,29,36)(H2,30,31,32,33,34);2,4-9,12-13H,3,10-11H2,1H3,(H,27,34)(H2,28,29,30,31,32);/q;;-2;;;+1
InChIKeyQSXCEPCVCRRPRE-UHFFFAOYSA-N
MW2588.71 g/mol
LogP27.03
Rot. Bonds36

About sodium;1-[[6-(azetidin-1-yl)-2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]sulfanylpyrimidin-4-yl]amino]but-2-enylideneazanide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-dichlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-tert-butyl-2-fluorophenyl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chloro-2-fluorophenyl)ethanone

sodium;1-[[6-(azetidin-1-yl)-2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]sulfanylpyrimidin-4-yl]amino]but-2-enylideneazanide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-dichlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-tert-butyl-2-fluorophenyl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chloro-2-fluorophenyl)ethanone (PubChem CID 161031333) has the molecular formula C130H120Cl4F5N29NaO5S5- and a molecular weight of 2588.71 g/mol. Its IUPAC name is sodium;1-[[6-(azetidin-1-yl)-2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]sulfanylpyrimidin-4-yl]amino]but-2-enylideneazanide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-dichlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-tert-butyl-2-fluorophenyl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chloro-2-fluorophenyl)ethanone.

Molecular Properties

Compound Namesodium;1-[[6-(azetidin-1-yl)-2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]sulfanylpyrimidin-4-yl]amino]but-2-enylideneazanide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-dichlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-tert-butyl-2-fluorophenyl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chloro-2-fluorophenyl)ethanone
PubChem CID161031333
Molecular FormulaC130H120Cl4F5N29NaO5S5-
Molecular Weight2588.71 g/mol
Exact Mass2584.72
IUPAC Namesodium;1-[[6-(azetidin-1-yl)-2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]sulfanylpyrimidin-4-yl]amino]but-2-enylideneazanide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-dichlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-tert-butyl-2-fluorophenyl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chloro-2-fluorophenyl)ethanone
SMILESC/[C-]=C/C(=[N-])Nc1cc(N2CCC2)nc(Sc2ccc(CC(=O)c3cccc(Cl)c3)cc2)n1.CC1=CC(Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)c4cccc(C(C)(C)C)c4F)cc3)n2)=NC1.CC1=CC(Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)c4cccc(Cl)c4F)cc3)n2)=NC1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4c(Cl)cccc4Cl)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3)n2)n[nH]1.[Na+]
InChIInChI=1S/C30H32FN5OS.C26H23ClFN5OS.C25H22ClN5OS.C25H22F3N7OS.C24H21Cl2N7OS.Na/c1-19-15-25(32-18-19)33-26-17-27(36-13-6-14-36)35-29(34-26)38-21-11-9-20(10-12-21)16-24(37)22-7-5-8-23(28(22)31)30(2,3)4;1-16-12-22(29-15-16)30-23-14-24(33-10-3-11-33)32-26(31-23)35-18-8-6-17(7-9-18)13-21(34)19-4-2-5-20(27)25(19)28;1-2-5-22(27)28-23-16-24(31-12-4-13-31)30-25(29-23)33-20-10-8-17(9-11-20)14-21(32)18-6-3-7-19(26)15-18;1-15-13-21(34-33-15)30-20-14-22(35-11-4-12-35)32-24(31-20)37-17-9-7-16(8-10-17)29-23(36)18-5-2-3-6-19(18)25(26,27)28;1-14-12-20(32-31-14)28-19-13-21(33-10-3-11-33)30-24(29-19)35-16-8-6-15(7-9-16)27-23(34)22-17(25)4-2-5-18(22)26;/h5,7-12,15,17H,6,13-14,16,18H2,1-4H3,(H,32,33,34,35);2,4-9,12,14H,3,10-11,13,15H2,1H3,(H,29,30,31,32);3,5-11,15-16H,4,12-14H2,1H3,(H-,27,28,29,30);2-3,5-10,13-14H,4,11-12H2,1H3,(H,29,36)(H2,30,31,32,33,34);2,4-9,12-13H,3,10-11H2,1H3,(H,27,34)(H2,28,29,30,31,32);/q;;-2;;;+1
InChIKeyQSXCEPCVCRRPRE-UHFFFAOYSA-N
XLogP27.03
TPSA419.04 Ų
H-Bond Donors9
H-Bond Acceptors33
Rotatable Bonds36
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002588.71
LogP ≤ 527.03
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze sodium;1-[[6-(azetidin-1-yl)-2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]sulfanylpyrimidin-4-yl]amino]but-2-enylideneazanide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-dichlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-tert-butyl-2-fluorophenyl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chloro-2-fluorophenyl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(2-chlorophenyl)acetamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(3-chlorophenyl)acetamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-(trifluoromethyl)pyridine-3-carboxamide;molecular hydrogen
CID 157510289
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-chlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluoro-3-(trifluoromethyl)benzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;molecular hydrogen
CID 157626049
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(2-chlorophenyl)acetamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(3-chlorophenyl)acetamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;molecular hydrogen
CID 157636958
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3-chloro-2-fluorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-(trifluoromethyl)pyridine-3-carboxamide;2-chloro-N-[4-[4-(3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;molecular hydrogen
CID 158447493
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3-chlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-chlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluoro-3-(trifluoromethyl)benzamide;molecular hydrogen
CID 160380858
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-dichlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chloro-2-fluorophenyl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chlorophenyl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 161791968
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3-chlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3-chloro-2-fluorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-dichlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluoro-3-(trifluoromethyl)benzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide
CID 162260490
1-[2-(azetidin-1-yl)-6-fluorophenyl]-2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-difluoro-N-methylbenzamide;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,6-difluorophenyl)ethanone;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluoro-N-methylbenzamide;2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2-fluorophenyl)ethanone;1-(2-chlorophenyl)-2-[4-[4-(3-methoxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone
CID 157062883
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-4-phenylbenzamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-[3-(2,2-dimethylpropyl)-3-hydroxyazetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen
CID 157155323
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-difluorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-methylbenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 157679129
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3-chlorobenzamide;2-chloro-N-[4-[4-(3-methoxy-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;molecular hydrogen
CID 157686393
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-3-ethylbenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,5-dichlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-methylsulfanylbenzamide;N-[5-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide
CID 157983315

Frequently Asked Questions

What is the IUPAC name of sodium;1-[[6-(azetidin-1-yl)-2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]sulfanylpyrimidin-4-yl]amino]but-2-enylideneazanide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-dichlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-tert-butyl-2-fluorophenyl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chloro-2-fluorophenyl)ethanone?
The IUPAC name of sodium;1-[[6-(azetidin-1-yl)-2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]sulfanylpyrimidin-4-yl]amino]but-2-enylideneazanide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-dichlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-tert-butyl-2-fluorophenyl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chloro-2-fluorophenyl)ethanone (CID 161031333) is sodium;1-[[6-(azetidin-1-yl)-2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]sulfanylpyrimidin-4-yl]amino]but-2-enylideneazanide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-dichlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-tert-butyl-2-fluorophenyl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chloro-2-fluorophenyl)ethanone.
What is the SMILES notation for sodium;1-[[6-(azetidin-1-yl)-2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]sulfanylpyrimidin-4-yl]amino]but-2-enylideneazanide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-dichlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-tert-butyl-2-fluorophenyl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chloro-2-fluorophenyl)ethanone?
The canonical SMILES for sodium;1-[[6-(azetidin-1-yl)-2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]sulfanylpyrimidin-4-yl]amino]but-2-enylideneazanide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-dichlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-tert-butyl-2-fluorophenyl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chloro-2-fluorophenyl)ethanone is C/[C-]=C/C(=[N-])Nc1cc(N2CCC2)nc(Sc2ccc(CC(=O)c3cccc(Cl)c3)cc2)n1.CC1=CC(Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)c4cccc(C(C)(C)C)c4F)cc3)n2)=NC1.CC1=CC(Nc2cc(N3CCC3)nc(Sc3ccc(CC(=O)c4cccc(Cl)c4F)cc3)n2)=NC1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4c(Cl)cccc4Cl)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3)n2)n[nH]1.[Na+].
What is the InChIKey of sodium;1-[[6-(azetidin-1-yl)-2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]sulfanylpyrimidin-4-yl]amino]but-2-enylideneazanide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-dichlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-tert-butyl-2-fluorophenyl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chloro-2-fluorophenyl)ethanone?
The InChIKey is QSXCEPCVCRRPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5OS.C26H23ClFN5OS.C25H22ClN5OS.C25H22F3N7OS.C24H21Cl2N7OS.Na/c1-19-15-25(32-18-19)33-26-17-27(36-13-6-14-36)35-29(34-26)38-21-11-9-20(10-12-21)16-24(37)22-7-5-8-23(28(22)31)30(2,3)4;1-16-12-22(29-15-16)30-23-14-24(33-10-3-11-33)32-26(31-23)35-18-8-6-17(7-9-18)13-21(34)19-4-2-5-20(27)25(19)28;1-2-5-22(27)28-23-16-24(31-12-4-13-31)30-25(29-23)33-20-10-8-17(9-11-20)14-21(32)18-6-3-7-19(26)15-18;1-15-13-21(34-33-15)30-20-14-22(35-11-4-12-35)32-24(31-20)37-17-9-7-16(8-10-17)29-23(36)18-5-2-3-6-19(18)25(26,27)28;1-14-12-20(32-31-14)28-19-13-21(33-10-3-11-33)30-24(29-19)35-16-8-6-15(7-9-16)27-23(34)22-17(25)4-2-5-18(22)26;/h5,7-12,15,17H,6,13-14,16,18H2,1-4H3,(H,32,33,34,35);2,4-9,12,14H,3,10-11,13,15H2,1H3,(H,29,30,31,32);3,5-11,15-16H,4,12-14H2,1H3,(H-,27,28,29,30);2-3,5-10,13-14H,4,11-12H2,1H3,(H,29,36)(H2,30,31,32,33,34);2,4-9,12-13H,3,10-11H2,1H3,(H,27,34)(H2,28,29,30,31,32);/q;;-2;;;+1.
What are the key properties of sodium;1-[[6-(azetidin-1-yl)-2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]sulfanylpyrimidin-4-yl]amino]but-2-enylideneazanide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-dichlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-tert-butyl-2-fluorophenyl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chloro-2-fluorophenyl)ethanone?
sodium;1-[[6-(azetidin-1-yl)-2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]sulfanylpyrimidin-4-yl]amino]but-2-enylideneazanide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-dichlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-tert-butyl-2-fluorophenyl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chloro-2-fluorophenyl)ethanone has a molecular weight of 2588.71 g/mol, XLogP of 27.03, 36 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-[[6-(azetidin-1-yl)-2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]sulfanylpyrimidin-4-yl]amino]but-2-enylideneazanide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-dichlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-tert-butyl-2-fluorophenyl)ethanone;2-[4-[4-(azetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(3-chloro-2-fluorophenyl)ethanone is sourced from PubChem (CID 161031333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).