1-cyclopropyl-3-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]ethanone;2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-5,5,5-trifluoropentan-2-one;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one

C127H135F11N28O5S5 — CID 161383438

IUPAC1-cyclopropyl-3-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]ethanone;2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-5,5,5-trifluoropentan-2-one;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one
SMILESCC1=CC(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(CC(=O)C4CC4)cc3F)n2)=NC1.CCC(=O)Cc1ccc(Sc2nc(NC3=NCC(C)=C3)cc(N3CC(F)(C4CC4)C3)n2)cc1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(CC(=O)C4CC4(F)F)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(CC(=O)CC4CC4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(CC(=O)CCC(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C26H27F2N5OS.C26H29FN6OS.C25H26F4N6OS.C25H25F3N6OS.C25H28FN5OS/c1-15-8-22(29-12-15)30-23-11-24(33-13-26(28,14-33)18-5-6-18)32-25(31-23)35-21-7-2-16(9-19(21)27)10-20(34)17-3-4-17;1-16-10-23(32-31-16)28-22-13-24(33-14-26(27,15-33)19-6-7-19)30-25(29-22)35-21-8-4-18(5-9-21)12-20(34)11-17-2-3-17;1-15-10-21(34-33-15)30-20-12-22(35-13-24(26,14-35)17-4-5-17)32-23(31-20)37-19-6-2-16(3-7-19)11-18(36)8-9-25(27,28)29;1-14-8-21(33-32-14)29-20-10-22(34-12-24(26,13-34)16-4-5-16)31-23(30-20)36-17-6-2-15(3-7-17)9-19(35)18-11-25(18,27)28;1-3-19(32)11-17-4-8-20(9-5-17)33-24-29-22(28-21-10-16(2)13-27-21)12-23(30-24)31-14-25(26,15-31)18-6-7-18/h2,7-9,11,17-18H,3-6,10,12-14H2,1H3,(H,29,30,31,32);4-5,8-10,13,17,19H,2-3,6-7,11-12,14-15H2,1H3,(H2,28,29,30,31,32);2-3,6-7,10,12,17H,4-5,8-9,11,13-14H2,1H3,(H2,30,31,32,33,34);2-3,6-8,10,16,18H,4-5,9,11-13H2,1H3,(H2,29,30,31,32,33);4-5,8-10,12,18H,3,6-7,11,13-15H2,1-2H3,(H,27,28,29,30)
InChIKeyVSAGTXMYUSVQGB-UHFFFAOYSA-N
MW2502.98 g/mol
LogP26.01
Rot. Bonds45

About 1-cyclopropyl-3-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]ethanone;2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-5,5,5-trifluoropentan-2-one;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one

1-cyclopropyl-3-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]ethanone;2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-5,5,5-trifluoropentan-2-one;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one (PubChem CID 161383438) has the molecular formula C127H135F11N28O5S5 and a molecular weight of 2502.98 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]ethanone;2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-5,5,5-trifluoropentan-2-one;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one.

Molecular Properties

Compound Name1-cyclopropyl-3-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]ethanone;2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-5,5,5-trifluoropentan-2-one;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one
PubChem CID161383438
Molecular FormulaC127H135F11N28O5S5
Molecular Weight2502.98 g/mol
Exact Mass2500.96
IUPAC Name1-cyclopropyl-3-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]ethanone;2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-5,5,5-trifluoropentan-2-one;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one
SMILESCC1=CC(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(CC(=O)C4CC4)cc3F)n2)=NC1.CCC(=O)Cc1ccc(Sc2nc(NC3=NCC(C)=C3)cc(N3CC(F)(C4CC4)C3)n2)cc1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(CC(=O)C4CC4(F)F)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(CC(=O)CC4CC4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(CC(=O)CCC(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C26H27F2N5OS.C26H29FN6OS.C25H26F4N6OS.C25H25F3N6OS.C25H28FN5OS/c1-15-8-22(29-12-15)30-23-11-24(33-13-26(28,14-33)18-5-6-18)32-25(31-23)35-21-7-2-16(9-19(21)27)10-20(34)17-3-4-17;1-16-10-23(32-31-16)28-22-13-24(33-14-26(27,15-33)19-6-7-19)30-25(29-22)35-21-8-4-18(5-9-21)12-20(34)11-17-2-3-17;1-15-10-21(34-33-15)30-20-12-22(35-13-24(26,14-35)17-4-5-17)32-23(31-20)37-19-6-2-16(3-7-19)11-18(36)8-9-25(27,28)29;1-14-8-21(33-32-14)29-20-10-22(34-12-24(26,13-34)16-4-5-16)31-23(30-20)36-17-6-2-15(3-7-17)9-19(35)18-11-25(18,27)28;1-3-19(32)11-17-4-8-20(9-5-17)33-24-29-22(28-21-10-16(2)13-27-21)12-23(30-24)31-14-25(26,15-31)18-6-7-18/h2,7-9,11,17-18H,3-6,10,12-14H2,1H3,(H,29,30,31,32);4-5,8-10,13,17,19H,2-3,6-7,11-12,14-15H2,1H3,(H2,28,29,30,31,32);2-3,6-7,10,12,17H,4-5,8-9,11,13-14H2,1H3,(H2,30,31,32,33,34);2-3,6-8,10,16,18H,4-5,9,11-13H2,1H3,(H2,29,30,31,32,33);4-5,8-10,12,18H,3,6-7,11,13-15H2,1-2H3,(H,27,28,29,30)
InChIKeyVSAGTXMYUSVQGB-UHFFFAOYSA-N
XLogP26.01
TPSA401.36 Ų
H-Bond Donors8
H-Bond Acceptors35
Rotatable Bonds45
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002502.98
LogP ≤ 526.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1035

Analyze 1-cyclopropyl-3-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]ethanone;2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-5,5,5-trifluoropentan-2-one;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one with MolForge

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Launch Full Analysis

Related Compounds

N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide
CID 158265342
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;1-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]pyrrolidin-2-one;molecular hydrogen
CID 158312715
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-dimethylpropanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;N-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;molecular hydrogen
CID 158698144
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-dimethylpropanamide;2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone;molecular hydrogen
CID 158856322
N-[4-[4-(3-butan-2-yl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide
CID 159135655
1-cyclopropyl-2-[4-[[4-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-[(3-methyl-2H-pyrrol-5-yl)amino]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone;4-methyl-6-(4-methylpiperazin-1-yl)-N-[5-methyl-4-[piperidin-1-yl(thiophen-2-yl)methyl]-1H-pyrazol-3-yl]-1,3,5-triazin-2-amine
CID 159824495
N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-(2-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide
CID 160160175
1-cyclopropyl-3-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]ethanone;2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-5,5,5-trifluoropentan-2-one;1-[5-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-4,4,4-trifluorobutan-2-one
CID 160229873
2-cyclopropyl-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide
CID 160714858
2-cyclopropyl-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;N-[4-[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide
CID 160899260
2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(1-methylcyclopropyl)ethanone;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;1-[4-[[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-2-one;molecular hydrogen;4,4,4-trifluoro-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one
CID 161015901
1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one;2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one
CID 161147383

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]ethanone;2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-5,5,5-trifluoropentan-2-one;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one?
The IUPAC name of 1-cyclopropyl-3-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]ethanone;2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-5,5,5-trifluoropentan-2-one;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one (CID 161383438) is 1-cyclopropyl-3-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]ethanone;2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-5,5,5-trifluoropentan-2-one;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one.
What is the SMILES notation for 1-cyclopropyl-3-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]ethanone;2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-5,5,5-trifluoropentan-2-one;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one?
The canonical SMILES for 1-cyclopropyl-3-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]ethanone;2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-5,5,5-trifluoropentan-2-one;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one is CC1=CC(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(CC(=O)C4CC4)cc3F)n2)=NC1.CCC(=O)Cc1ccc(Sc2nc(NC3=NCC(C)=C3)cc(N3CC(F)(C4CC4)C3)n2)cc1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(CC(=O)C4CC4(F)F)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(CC(=O)CC4CC4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(CC(=O)CCC(F)(F)F)cc3)n2)n[nH]1.
What is the InChIKey of 1-cyclopropyl-3-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]ethanone;2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-5,5,5-trifluoropentan-2-one;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one?
The InChIKey is VSAGTXMYUSVQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5OS.C26H29FN6OS.C25H26F4N6OS.C25H25F3N6OS.C25H28FN5OS/c1-15-8-22(29-12-15)30-23-11-24(33-13-26(28,14-33)18-5-6-18)32-25(31-23)35-21-7-2-16(9-19(21)27)10-20(34)17-3-4-17;1-16-10-23(32-31-16)28-22-13-24(33-14-26(27,15-33)19-6-7-19)30-25(29-22)35-21-8-4-18(5-9-21)12-20(34)11-17-2-3-17;1-15-10-21(34-33-15)30-20-12-22(35-13-24(26,14-35)17-4-5-17)32-23(31-20)37-19-6-2-16(3-7-19)11-18(36)8-9-25(27,28)29;1-14-8-21(33-32-14)29-20-10-22(34-12-24(26,13-34)16-4-5-16)31-23(30-20)36-17-6-2-15(3-7-17)9-19(35)18-11-25(18,27)28;1-3-19(32)11-17-4-8-20(9-5-17)33-24-29-22(28-21-10-16(2)13-27-21)12-23(30-24)31-14-25(26,15-31)18-6-7-18/h2,7-9,11,17-18H,3-6,10,12-14H2,1H3,(H,29,30,31,32);4-5,8-10,13,17,19H,2-3,6-7,11-12,14-15H2,1H3,(H2,28,29,30,31,32);2-3,6-7,10,12,17H,4-5,8-9,11,13-14H2,1H3,(H2,30,31,32,33,34);2-3,6-8,10,16,18H,4-5,9,11-13H2,1H3,(H2,29,30,31,32,33);4-5,8-10,12,18H,3,6-7,11,13-15H2,1-2H3,(H,27,28,29,30).
What are the key properties of 1-cyclopropyl-3-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]ethanone;2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-5,5,5-trifluoropentan-2-one;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one?
1-cyclopropyl-3-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]ethanone;2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-5,5,5-trifluoropentan-2-one;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one has a molecular weight of 2502.98 g/mol, XLogP of 26.01, 45 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]ethanone;2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-5,5,5-trifluoropentan-2-one;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one is sourced from PubChem (CID 161383438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).