2-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylacetic acid;2-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylethanol;3-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylpropyl methanimidate;6-[3-chloro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[2,6-dimethyl-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[3-fluoro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-[2-(2-methoxyethoxy)ethylsulfanyl]-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[2-methoxy-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine

C172H171ClFN57O15S8 — CID 158628118

IUPAC2-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylacetic acid;2-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylethanol;3-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylpropyl methanimidate;6-[3-chloro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[2,6-dimethyl-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[3-fluoro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-[2-(2-methoxyethoxy)ethylsulfanyl]-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[2-methoxy-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine
SMILESCOCCOCCSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C)c4)n[nH]3)cc2)n1.COc1cc(-c2nc(Nc3cccc(C)c3)n[nH]2)ccc1Oc1cc(N)nc(SC)n1.CSc1nc(N)cc(Oc2c(C)cc(-c3nc(Nc4cccc(C)c4)n[nH]3)cc2C)n1.CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C)c4)n[nH]3)c(Cl)c2)n1.CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C)c4)n[nH]3)c(F)c2)n1.Cc1cccc(Nc2n[nH]c(-c3ccc(Oc4cc(N)nc(SCC(=O)O)n4)cc3)n2)c1.Cc1cccc(Nc2n[nH]c(-c3ccc(Oc4cc(N)nc(SCCO)n4)cc3)n2)c1.[H]/N=C/OCCCSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C)c4)n[nH]3)cc2)n1
InChIInChI=1S/C24H27N7O3S.C23H24N8O2S.C22H23N7OS.C21H19N7O3S.2C21H21N7O2S.C20H18ClN7OS.C20H18FN7OS/c1-16-4-3-5-18(14-16)26-23-29-22(30-31-23)17-6-8-19(9-7-17)34-21-15-20(25)27-24(28-21)35-13-12-33-11-10-32-2;1-15-4-2-5-17(12-15)26-22-29-21(30-31-22)16-6-8-18(9-7-16)33-20-13-19(25)27-23(28-20)34-11-3-10-32-14-24;1-12-6-5-7-16(8-12)24-21-27-20(28-29-21)15-9-13(2)19(14(3)10-15)30-18-11-17(23)25-22(26-18)31-4;1-12-3-2-4-14(9-12)23-20-26-19(27-28-20)13-5-7-15(8-6-13)31-17-10-16(22)24-21(25-17)32-11-18(29)30;1-12-5-4-6-14(9-12)23-20-26-19(27-28-20)13-7-8-15(16(10-13)29-2)30-18-11-17(22)24-21(25-18)31-3;1-13-3-2-4-15(11-13)23-20-26-19(27-28-20)14-5-7-16(8-6-14)30-18-12-17(22)24-21(25-18)31-10-9-29;2*1-11-4-3-5-12(8-11)23-19-26-18(27-28-19)14-7-6-13(9-15(14)21)29-17-10-16(22)24-20(25-17)30-2/h3-9,14-15H,10-13H2,1-2H3,(H2,25,27,28)(H2,26,29,30,31);2,4-9,12-14,24H,3,10-11H2,1H3,(H2,25,27,28)(H2,26,29,30,31);5-11H,1-4H3,(H2,23,25,26)(H2,24,27,28,29);2-10H,11H2,1H3,(H,29,30)(H2,22,24,25)(H2,23,26,27,28);4-11H,1-3H3,(H2,22,24,25)(H2,23,26,27,28);2-8,11-12,29H,9-10H2,1H3,(H2,22,24,25)(H2,23,26,27,28);2*3-10H,1-2H3,(H2,22,24,25)(H2,23,26,27,28)/b;24-14+;;;;;;
InChIKeyHYVSIPVFJZQSBU-FAHZCWBDSA-N
MW3587.63 g/mol
LogP35.93
Rot. Bonds64

About 2-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylacetic acid;2-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylethanol;3-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylpropyl methanimidate;6-[3-chloro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[2,6-dimethyl-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[3-fluoro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-[2-(2-methoxyethoxy)ethylsulfanyl]-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[2-methoxy-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine

2-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylacetic acid;2-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylethanol;3-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylpropyl methanimidate;6-[3-chloro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[2,6-dimethyl-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[3-fluoro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-[2-(2-methoxyethoxy)ethylsulfanyl]-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[2-methoxy-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine (PubChem CID 158628118) has the molecular formula C172H171ClFN57O15S8 and a molecular weight of 3587.63 g/mol. Its IUPAC name is 2-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylacetic acid;2-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylethanol;3-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylpropyl methanimidate;6-[3-chloro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[2,6-dimethyl-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[3-fluoro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-[2-(2-methoxyethoxy)ethylsulfanyl]-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[2-methoxy-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylacetic acid;2-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylethanol;3-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylpropyl methanimidate;6-[3-chloro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[2,6-dimethyl-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[3-fluoro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-[2-(2-methoxyethoxy)ethylsulfanyl]-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[2-methoxy-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine
PubChem CID158628118
Molecular FormulaC172H171ClFN57O15S8
Molecular Weight3587.63 g/mol
Exact Mass3584.18
IUPAC Name2-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylacetic acid;2-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylethanol;3-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylpropyl methanimidate;6-[3-chloro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[2,6-dimethyl-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[3-fluoro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-[2-(2-methoxyethoxy)ethylsulfanyl]-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[2-methoxy-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine
SMILESCOCCOCCSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C)c4)n[nH]3)cc2)n1.COc1cc(-c2nc(Nc3cccc(C)c3)n[nH]2)ccc1Oc1cc(N)nc(SC)n1.CSc1nc(N)cc(Oc2c(C)cc(-c3nc(Nc4cccc(C)c4)n[nH]3)cc2C)n1.CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C)c4)n[nH]3)c(Cl)c2)n1.CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C)c4)n[nH]3)c(F)c2)n1.Cc1cccc(Nc2n[nH]c(-c3ccc(Oc4cc(N)nc(SCC(=O)O)n4)cc3)n2)c1.Cc1cccc(Nc2n[nH]c(-c3ccc(Oc4cc(N)nc(SCCO)n4)cc3)n2)c1.[H]/N=C/OCCCSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C)c4)n[nH]3)cc2)n1
InChIInChI=1S/C24H27N7O3S.C23H24N8O2S.C22H23N7OS.C21H19N7O3S.2C21H21N7O2S.C20H18ClN7OS.C20H18FN7OS/c1-16-4-3-5-18(14-16)26-23-29-22(30-31-23)17-6-8-19(9-7-17)34-21-15-20(25)27-24(28-21)35-13-12-33-11-10-32-2;1-15-4-2-5-17(12-15)26-22-29-21(30-31-22)16-6-8-18(9-7-16)33-20-13-19(25)27-23(28-20)34-11-3-10-32-14-24;1-12-6-5-7-16(8-12)24-21-27-20(28-29-21)15-9-13(2)19(14(3)10-15)30-18-11-17(23)25-22(26-18)31-4;1-12-3-2-4-14(9-12)23-20-26-19(27-28-20)13-5-7-15(8-6-13)31-17-10-16(22)24-21(25-17)32-11-18(29)30;1-12-5-4-6-14(9-12)23-20-26-19(27-28-20)13-7-8-15(16(10-13)29-2)30-18-11-17(22)24-21(25-18)31-3;1-13-3-2-4-15(11-13)23-20-26-19(27-28-20)14-5-7-16(8-6-14)30-18-12-17(22)24-21(25-18)31-10-9-29;2*1-11-4-3-5-12(8-11)23-19-26-18(27-28-19)14-7-6-13(9-15(14)21)29-17-10-16(22)24-20(25-17)30-2/h3-9,14-15H,10-13H2,1-2H3,(H2,25,27,28)(H2,26,29,30,31);2,4-9,12-14,24H,3,10-11H2,1H3,(H2,25,27,28)(H2,26,29,30,31);5-11H,1-4H3,(H2,23,25,26)(H2,24,27,28,29);2-10H,11H2,1H3,(H,29,30)(H2,22,24,25)(H2,23,26,27,28);4-11H,1-3H3,(H2,22,24,25)(H2,23,26,27,28);2-8,11-12,29H,9-10H2,1H3,(H2,22,24,25)(H2,23,26,27,28);2*3-10H,1-2H3,(H2,22,24,25)(H2,23,26,27,28)/b;24-14+;;;;;;
InChIKeyHYVSIPVFJZQSBU-FAHZCWBDSA-N
XLogP35.93
TPSA1035.34 Ų
H-Bond Donors27
H-Bond Acceptors71
Rotatable Bonds64
Heavy Atoms254
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003587.63
LogP ≤ 535.93
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1071

Computed Properties (RDKit)

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

Analyze 2-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylacetic acid;2-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylethanol;3-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylpropyl methanimidate;6-[3-chloro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[2,6-dimethyl-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[3-fluoro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-[2-(2-methoxyethoxy)ethylsulfanyl]-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[2-methoxy-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

3-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylpropyl methanimidate;6-[3-chloro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[2,6-dimethyl-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[3-fluoro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(4-fluoro-3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-[2-(2-methoxyethoxy)ethylsulfanyl]-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[2-methoxy-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine
CID 157251728
CID 157657302
CID 157657302
CID 158318564
CID 158318564
2-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylacetic acid;1-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylbutan-2-one;2-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylethanol;6-[4-[3-(3,4-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;bis(6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine);6-[4-[3-(3-ethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(2-fluoro-5-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;N-methyl-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine
CID 158380190
CID 159614894
CID 159614894
CID 160061459
CID 160061459
CID 160331296
CID 160331296
2-tert-butylsulfanyl-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;4-(cyclopropylmethoxy)-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;2-ethoxy-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;2-ethyl-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[3-fluoro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(4-fluoro-3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-(2-methoxyethoxy)-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[2-methyl-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-methyl-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine
CID 160860274

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylacetic acid;2-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylethanol;3-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylpropyl methanimidate;6-[3-chloro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[2,6-dimethyl-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[3-fluoro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-[2-(2-methoxyethoxy)ethylsulfanyl]-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[2-methoxy-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 2-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylacetic acid;2-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylethanol;3-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylpropyl methanimidate;6-[3-chloro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[2,6-dimethyl-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[3-fluoro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-[2-(2-methoxyethoxy)ethylsulfanyl]-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[2-methoxy-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine (CID 158628118) is 2-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylacetic acid;2-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylethanol;3-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylpropyl methanimidate;6-[3-chloro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[2,6-dimethyl-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[3-fluoro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-[2-(2-methoxyethoxy)ethylsulfanyl]-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[2-methoxy-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 2-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylacetic acid;2-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylethanol;3-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylpropyl methanimidate;6-[3-chloro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[2,6-dimethyl-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[3-fluoro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-[2-(2-methoxyethoxy)ethylsulfanyl]-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[2-methoxy-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 2-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylacetic acid;2-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylethanol;3-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylpropyl methanimidate;6-[3-chloro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[2,6-dimethyl-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[3-fluoro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-[2-(2-methoxyethoxy)ethylsulfanyl]-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[2-methoxy-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine is COCCOCCSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C)c4)n[nH]3)cc2)n1.COc1cc(-c2nc(Nc3cccc(C)c3)n[nH]2)ccc1Oc1cc(N)nc(SC)n1.CSc1nc(N)cc(Oc2c(C)cc(-c3nc(Nc4cccc(C)c4)n[nH]3)cc2C)n1.CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C)c4)n[nH]3)c(Cl)c2)n1.CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C)c4)n[nH]3)c(F)c2)n1.Cc1cccc(Nc2n[nH]c(-c3ccc(Oc4cc(N)nc(SCC(=O)O)n4)cc3)n2)c1.Cc1cccc(Nc2n[nH]c(-c3ccc(Oc4cc(N)nc(SCCO)n4)cc3)n2)c1.[H]/N=C/OCCCSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C)c4)n[nH]3)cc2)n1.
What is the InChIKey of 2-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylacetic acid;2-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylethanol;3-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylpropyl methanimidate;6-[3-chloro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[2,6-dimethyl-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[3-fluoro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-[2-(2-methoxyethoxy)ethylsulfanyl]-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[2-methoxy-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is HYVSIPVFJZQSBU-FAHZCWBDSA-N. The full InChI is InChI=1S/C24H27N7O3S.C23H24N8O2S.C22H23N7OS.C21H19N7O3S.2C21H21N7O2S.C20H18ClN7OS.C20H18FN7OS/c1-16-4-3-5-18(14-16)26-23-29-22(30-31-23)17-6-8-19(9-7-17)34-21-15-20(25)27-24(28-21)35-13-12-33-11-10-32-2;1-15-4-2-5-17(12-15)26-22-29-21(30-31-22)16-6-8-18(9-7-16)33-20-13-19(25)27-23(28-20)34-11-3-10-32-14-24;1-12-6-5-7-16(8-12)24-21-27-20(28-29-21)15-9-13(2)19(14(3)10-15)30-18-11-17(23)25-22(26-18)31-4;1-12-3-2-4-14(9-12)23-20-26-19(27-28-20)13-5-7-15(8-6-13)31-17-10-16(22)24-21(25-17)32-11-18(29)30;1-12-5-4-6-14(9-12)23-20-26-19(27-28-20)13-7-8-15(16(10-13)29-2)30-18-11-17(22)24-21(25-18)31-3;1-13-3-2-4-15(11-13)23-20-26-19(27-28-20)14-5-7-16(8-6-14)30-18-12-17(22)24-21(25-18)31-10-9-29;2*1-11-4-3-5-12(8-11)23-19-26-18(27-28-19)14-7-6-13(9-15(14)21)29-17-10-16(22)24-20(25-17)30-2/h3-9,14-15H,10-13H2,1-2H3,(H2,25,27,28)(H2,26,29,30,31);2,4-9,12-14,24H,3,10-11H2,1H3,(H2,25,27,28)(H2,26,29,30,31);5-11H,1-4H3,(H2,23,25,26)(H2,24,27,28,29);2-10H,11H2,1H3,(H,29,30)(H2,22,24,25)(H2,23,26,27,28);4-11H,1-3H3,(H2,22,24,25)(H2,23,26,27,28);2-8,11-12,29H,9-10H2,1H3,(H2,22,24,25)(H2,23,26,27,28);2*3-10H,1-2H3,(H2,22,24,25)(H2,23,26,27,28)/b;24-14+;;;;;;.
What are the key properties of 2-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylacetic acid;2-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylethanol;3-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylpropyl methanimidate;6-[3-chloro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[2,6-dimethyl-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[3-fluoro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-[2-(2-methoxyethoxy)ethylsulfanyl]-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[2-methoxy-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine?
2-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylacetic acid;2-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylethanol;3-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylpropyl methanimidate;6-[3-chloro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[2,6-dimethyl-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[3-fluoro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-[2-(2-methoxyethoxy)ethylsulfanyl]-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[2-methoxy-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 3587.63 g/mol, XLogP of 35.93, 64 rotatable bonds, 27 hydrogen bond donors, and 71 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylacetic acid;2-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylethanol;3-[4-amino-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]sulfanylpropyl methanimidate;6-[3-chloro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[2,6-dimethyl-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[3-fluoro-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-[2-(2-methoxyethoxy)ethylsulfanyl]-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[2-methoxy-4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 158628118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).