6-(4-tert-butylpiperazin-1-yl)-2-(3-methylbenzimidazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-tert-butylpiperazin-1-yl)-2-(1-methylindazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-cyclopropylpiperazin-1-yl)-2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)quinolin-6-yl]sulfanylpyrimidin-4-amine;molecular hydrogen

C101H137F4N35S4 — CID 161034189

IUPAC6-(4-tert-butylpiperazin-1-yl)-2-(3-methylbenzimidazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-tert-butylpiperazin-1-yl)-2-(1-methylindazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-cyclopropylpiperazin-1-yl)-2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)quinolin-6-yl]sulfanylpyrimidin-4-amine;molecular hydrogen
SMILESCc1cc(Nc2cc(N3CCN(C(C)(C)C)CC3)nc(Sc3ccc4c(cnn4C)c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C(C)(C)C)CC3)nc(Sc3ccc4ncn(C)c4c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C4CCN(C)CC4)CC3)nc(Sc3ccc4nc(C(F)(F)F)ccc4c3)n2)n[nH]1.Cc1ccc2cc(Sc3nc(Nc4cc(C)[nH]n4)cc(N4CCN(C5CC5)CC4)n3)cc(F)c2n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C28H32F3N9S.C25H27FN8S.2C24H31N9S.8H2/c1-18-15-25(37-36-18)33-24-17-26(40-13-11-39(12-14-40)20-7-9-38(2)10-8-20)35-27(34-24)41-21-4-5-22-19(16-21)3-6-23(32-22)28(29,30)31;1-15-3-4-17-12-19(13-20(26)24(17)27-15)35-25-29-21(28-22-11-16(2)31-32-22)14-23(30-25)34-9-7-33(8-10-34)18-5-6-18;1-16-12-21(30-29-16)26-20-14-22(32-8-10-33(11-9-32)24(2,3)4)28-23(27-20)34-18-6-7-19-17(13-18)15-25-31(19)5;1-16-12-21(30-29-16)26-20-14-22(32-8-10-33(11-9-32)24(2,3)4)28-23(27-20)34-17-6-7-18-19(13-17)31(5)15-25-18;;;;;;;;/h3-6,15-17,20H,7-14H2,1-2H3,(H2,33,34,35,36,37);3-4,11-14,18H,5-10H2,1-2H3,(H2,28,29,30,31,32);2*6-7,12-15H,8-11H2,1-5H3,(H2,26,27,28,29,30);8*1H
InChIKeyUAAOBLPJICOCDY-UHFFFAOYSA-N
MW2045.71 g/mol
LogP20.26
Rot. Bonds22

About 6-(4-tert-butylpiperazin-1-yl)-2-(3-methylbenzimidazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-tert-butylpiperazin-1-yl)-2-(1-methylindazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-cyclopropylpiperazin-1-yl)-2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)quinolin-6-yl]sulfanylpyrimidin-4-amine;molecular hydrogen

6-(4-tert-butylpiperazin-1-yl)-2-(3-methylbenzimidazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-tert-butylpiperazin-1-yl)-2-(1-methylindazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-cyclopropylpiperazin-1-yl)-2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)quinolin-6-yl]sulfanylpyrimidin-4-amine;molecular hydrogen (PubChem CID 161034189) has the molecular formula C101H137F4N35S4 and a molecular weight of 2045.71 g/mol. Its IUPAC name is 6-(4-tert-butylpiperazin-1-yl)-2-(3-methylbenzimidazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-tert-butylpiperazin-1-yl)-2-(1-methylindazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-cyclopropylpiperazin-1-yl)-2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)quinolin-6-yl]sulfanylpyrimidin-4-amine;molecular hydrogen.

Molecular Properties

Compound Name6-(4-tert-butylpiperazin-1-yl)-2-(3-methylbenzimidazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-tert-butylpiperazin-1-yl)-2-(1-methylindazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-cyclopropylpiperazin-1-yl)-2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)quinolin-6-yl]sulfanylpyrimidin-4-amine;molecular hydrogen
PubChem CID161034189
Molecular FormulaC101H137F4N35S4
Molecular Weight2045.71 g/mol
Exact Mass2044.06
IUPAC Name6-(4-tert-butylpiperazin-1-yl)-2-(3-methylbenzimidazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-tert-butylpiperazin-1-yl)-2-(1-methylindazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-cyclopropylpiperazin-1-yl)-2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)quinolin-6-yl]sulfanylpyrimidin-4-amine;molecular hydrogen
SMILESCc1cc(Nc2cc(N3CCN(C(C)(C)C)CC3)nc(Sc3ccc4c(cnn4C)c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C(C)(C)C)CC3)nc(Sc3ccc4ncn(C)c4c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C4CCN(C)CC4)CC3)nc(Sc3ccc4nc(C(F)(F)F)ccc4c3)n2)n[nH]1.Cc1ccc2cc(Sc3nc(Nc4cc(C)[nH]n4)cc(N4CCN(C5CC5)CC4)n3)cc(F)c2n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C28H32F3N9S.C25H27FN8S.2C24H31N9S.8H2/c1-18-15-25(37-36-18)33-24-17-26(40-13-11-39(12-14-40)20-7-9-38(2)10-8-20)35-27(34-24)41-21-4-5-22-19(16-21)3-6-23(32-22)28(29,30)31;1-15-3-4-17-12-19(13-20(26)24(17)27-15)35-25-29-21(28-22-11-16(2)31-32-22)14-23(30-25)34-9-7-33(8-10-34)18-5-6-18;1-16-12-21(30-29-16)26-20-14-22(32-8-10-33(11-9-32)24(2,3)4)28-23(27-20)34-18-6-7-19-17(13-18)15-25-31(19)5;1-16-12-21(30-29-16)26-20-14-22(32-8-10-33(11-9-32)24(2,3)4)28-23(27-20)34-17-6-7-18-19(13-17)31(5)15-25-18;;;;;;;;/h3-6,15-17,20H,7-14H2,1-2H3,(H2,33,34,35,36,37);3-4,11-14,18H,5-10H2,1-2H3,(H2,28,29,30,31,32);2*6-7,12-15H,8-11H2,1-5H3,(H2,26,27,28,29,30);8*1H
InChIKeyUAAOBLPJICOCDY-UHFFFAOYSA-N
XLogP20.26
TPSA356.54 Ų
H-Bond Donors8
H-Bond Acceptors35
Rotatable Bonds22
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002045.71
LogP ≤ 520.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1035

Analyze 6-(4-tert-butylpiperazin-1-yl)-2-(3-methylbenzimidazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-tert-butylpiperazin-1-yl)-2-(1-methylindazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-cyclopropylpiperazin-1-yl)-2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)quinolin-6-yl]sulfanylpyrimidin-4-amine;molecular hydrogen with MolForge

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Launch Full Analysis

Related Compounds

6-(4-cyclopropylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;molecular hydrogen
CID 157121403
5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2-difluoropropyl)-3H-isoindol-1-one;2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine;5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;molecular hydrogen
CID 158091279
1-methyl-5-[6-propan-2-yl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]indazol-3-amine;1-methyl-5-[6-propan-2-yl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]indol-3-amine;2-methyl-6-[6-propan-2-yl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]quinazolin-4-amine;5-[6-propan-2-yl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]-1H-indazol-3-amine;6-[6-propan-2-yl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]quinazolin-4-amine;6-[6-propan-2-yl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]quinazoline-2,4-diamine
CID 158205951
6-[[6-(1-Methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-piperazin-1-ylquinoline;6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinoline;1,1,1-trifluoro-2-iodoethane
CID 158316037
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2,2-trifluoroacetamide;6-[3-[(3S)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-6-(3-pyrrolidin-1-ylazetidin-1-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine;molecular hydrogen
CID 159181347
6-(4-cyclohexylpiperazin-1-yl)-2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-cyclohexylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;6-(4-cyclopropylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;5-[4-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;molecular hydrogen
CID 159371091
6-(4-cyclopropylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;6-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;molecular hydrogen
CID 159871271
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2,2-trifluoroacetamide;6-[3-[(3S)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-6-(3-pyrrolidin-1-ylazetidin-1-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine;molecular hydrogen
CID 160713549
4-[3-(1,1-difluoroethyl)phenyl]-N-(1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide;4-[3-(1,1-difluoroethyl)phenyl]-N-(1-methylbenzimidazol-2-yl)piperazine-1-carbothioamide;N-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide;N-(5-phenyl-1H-imidazol-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide;N-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide;N-(pyridin-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide;bis(N-(1H-1,2,4-triazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide)
CID 161116625
5-benzyl-N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-amine;2-ethylsulfanyl-N-(1H-indazol-3-yl)-7-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-5-amine;N-(7-fluoro-1H-indazol-3-yl)-2-methoxy-7-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-5-amine;N-(7-fluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine
CID 161154997
6-(4-cyclohexylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;6-(1-cyclopropylpiperidin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;6-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;N-(4-methyl-1H-pyrrol-2-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;molecular hydrogen
CID 161489031
3-(4,4-difluoropiperidin-1-yl)-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(4,4-difluoropiperidin-1-yl)-6-methylquinoline;8-fluoro-6-(1-methylpyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 162166440

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylpiperazin-1-yl)-2-(3-methylbenzimidazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-tert-butylpiperazin-1-yl)-2-(1-methylindazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-cyclopropylpiperazin-1-yl)-2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)quinolin-6-yl]sulfanylpyrimidin-4-amine;molecular hydrogen?
The IUPAC name of 6-(4-tert-butylpiperazin-1-yl)-2-(3-methylbenzimidazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-tert-butylpiperazin-1-yl)-2-(1-methylindazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-cyclopropylpiperazin-1-yl)-2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)quinolin-6-yl]sulfanylpyrimidin-4-amine;molecular hydrogen (CID 161034189) is 6-(4-tert-butylpiperazin-1-yl)-2-(3-methylbenzimidazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-tert-butylpiperazin-1-yl)-2-(1-methylindazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-cyclopropylpiperazin-1-yl)-2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)quinolin-6-yl]sulfanylpyrimidin-4-amine;molecular hydrogen.
What is the SMILES notation for 6-(4-tert-butylpiperazin-1-yl)-2-(3-methylbenzimidazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-tert-butylpiperazin-1-yl)-2-(1-methylindazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-cyclopropylpiperazin-1-yl)-2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)quinolin-6-yl]sulfanylpyrimidin-4-amine;molecular hydrogen?
The canonical SMILES for 6-(4-tert-butylpiperazin-1-yl)-2-(3-methylbenzimidazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-tert-butylpiperazin-1-yl)-2-(1-methylindazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-cyclopropylpiperazin-1-yl)-2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)quinolin-6-yl]sulfanylpyrimidin-4-amine;molecular hydrogen is Cc1cc(Nc2cc(N3CCN(C(C)(C)C)CC3)nc(Sc3ccc4c(cnn4C)c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C(C)(C)C)CC3)nc(Sc3ccc4ncn(C)c4c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C4CCN(C)CC4)CC3)nc(Sc3ccc4nc(C(F)(F)F)ccc4c3)n2)n[nH]1.Cc1ccc2cc(Sc3nc(Nc4cc(C)[nH]n4)cc(N4CCN(C5CC5)CC4)n3)cc(F)c2n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 6-(4-tert-butylpiperazin-1-yl)-2-(3-methylbenzimidazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-tert-butylpiperazin-1-yl)-2-(1-methylindazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-cyclopropylpiperazin-1-yl)-2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)quinolin-6-yl]sulfanylpyrimidin-4-amine;molecular hydrogen?
The InChIKey is UAAOBLPJICOCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N9S.C25H27FN8S.2C24H31N9S.8H2/c1-18-15-25(37-36-18)33-24-17-26(40-13-11-39(12-14-40)20-7-9-38(2)10-8-20)35-27(34-24)41-21-4-5-22-19(16-21)3-6-23(32-22)28(29,30)31;1-15-3-4-17-12-19(13-20(26)24(17)27-15)35-25-29-21(28-22-11-16(2)31-32-22)14-23(30-25)34-9-7-33(8-10-34)18-5-6-18;1-16-12-21(30-29-16)26-20-14-22(32-8-10-33(11-9-32)24(2,3)4)28-23(27-20)34-18-6-7-19-17(13-18)15-25-31(19)5;1-16-12-21(30-29-16)26-20-14-22(32-8-10-33(11-9-32)24(2,3)4)28-23(27-20)34-17-6-7-18-19(13-17)31(5)15-25-18;;;;;;;;/h3-6,15-17,20H,7-14H2,1-2H3,(H2,33,34,35,36,37);3-4,11-14,18H,5-10H2,1-2H3,(H2,28,29,30,31,32);2*6-7,12-15H,8-11H2,1-5H3,(H2,26,27,28,29,30);8*1H.
What are the key properties of 6-(4-tert-butylpiperazin-1-yl)-2-(3-methylbenzimidazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-tert-butylpiperazin-1-yl)-2-(1-methylindazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-cyclopropylpiperazin-1-yl)-2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)quinolin-6-yl]sulfanylpyrimidin-4-amine;molecular hydrogen?
6-(4-tert-butylpiperazin-1-yl)-2-(3-methylbenzimidazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-tert-butylpiperazin-1-yl)-2-(1-methylindazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-cyclopropylpiperazin-1-yl)-2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)quinolin-6-yl]sulfanylpyrimidin-4-amine;molecular hydrogen has a molecular weight of 2045.71 g/mol, XLogP of 20.26, 22 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylpiperazin-1-yl)-2-(3-methylbenzimidazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-tert-butylpiperazin-1-yl)-2-(1-methylindazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-(4-cyclopropylpiperazin-1-yl)-2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)quinolin-6-yl]sulfanylpyrimidin-4-amine;molecular hydrogen is sourced from PubChem (CID 161034189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).