5-[4-[6-amino-5-deuterio-2-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxy-2,3,5,6-tetradeuteriophenyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine;5-[4-[6-amino-2-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine;5-[4-[2-(dideuterioamino)-6-methylpyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;N,4-dideuterio-N-(3-methylphenyl)-5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-1,2,4-triazol-3-amine;N,4-dideuterio-N-(3-methylphenyl)-5-[4-[2-methyl-6-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-1,2,4-triazol-3-amine;N,4-dideuterio-5-[2,3,5,6-tetradeuterio-4-(5,6-dideuterio-2-methylpyrimidin-4-yl)oxyphenyl]-N-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,2,4-triazol-3-amine;4-methoxy-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;N-(3-methylphenyl)-5-[2,3,4,6-tetradeuterio-5-(5-deuterio-2,6-dimethylpyrimidin-4-yl)oxyphenyl]-1,3,4-oxadiazol-2-amine

C162H148N48O11S5 — CID 158618048

IUPAC5-[4-[6-amino-5-deuterio-2-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxy-2,3,5,6-tetradeuteriophenyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine;5-[4-[6-amino-2-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine;5-[4-[2-(dideuterioamino)-6-methylpyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;N,4-dideuterio-N-(3-methylphenyl)-5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-1,2,4-triazol-3-amine;N,4-dideuterio-N-(3-methylphenyl)-5-[4-[2-methyl-6-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-1,2,4-triazol-3-amine;N,4-dideuterio-5-[2,3,5,6-tetradeuterio-4-(5,6-dideuterio-2-methylpyrimidin-4-yl)oxyphenyl]-N-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,2,4-triazol-3-amine;4-methoxy-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;N-(3-methylphenyl)-5-[2,3,4,6-tetradeuterio-5-(5-deuterio-2,6-dimethylpyrimidin-4-yl)oxyphenyl]-1,3,4-oxadiazol-2-amine
SMILESCOc1cc(Oc2ccc(-c3nc(Nc4cccc(C)c4)n[nH]3)cc2)nc(N)n1.[2H]C([2H])([2H])Sc1nc(N)cc(Oc2ccc(-c3nnc(Nc4cccc(C)c4)s3)cc2)n1.[2H]N([2H])c1nc(C)cc(Oc2ccc(-c3nnc(Nc4cccc(C)c4)o3)cc2)n1.[2H]N(c1cccc(C)c1)c1nnc(-c2ccc(Oc3cc(SC([2H])([2H])[2H])nc(C)n3)cc2)n1[2H].[2H]N(c1cccc(C)c1)c1nnc(-c2ccc(Oc3ccnc(C)n3)cc2)n1[2H].[2H]c1c(C)nc(C)nc1Oc1c([2H])c([2H])c([2H])c(-c2nnc(Nc3cccc(C)c3)o2)c1[2H].[2H]c1c(N)nc(SC([2H])([2H])[2H])nc1Oc1c([2H])c([2H])c(-c2nnc(Nc3cccc(C)c3)s2)c([2H])c1[2H].[2H]c1nc(C)nc(Oc2c([2H])c([2H])c(-c3nnc(N([2H])c4c([2H])c([2H])c([2H])c(C)c4[2H])n3[2H])c([2H])c2[2H])c1[2H]
InChIInChI=1S/C21H20N6OS.C21H19N5O2.C20H19N7O2.C20H18N6O2.2C20H18N6OS2.2C20H18N6O/c1-13-5-4-6-16(11-13)24-21-25-20(26-27-21)15-7-9-17(10-8-15)28-18-12-19(29-3)23-14(2)22-18;1-13-6-4-8-17(10-13)24-21-26-25-20(28-21)16-7-5-9-18(12-16)27-19-11-14(2)22-15(3)23-19;1-12-4-3-5-14(10-12)22-20-25-18(26-27-20)13-6-8-15(9-7-13)29-17-11-16(28-2)23-19(21)24-17;1-12-4-3-5-15(10-12)23-20-26-25-18(28-20)14-6-8-16(9-7-14)27-17-11-13(2)22-19(21)24-17;2*1-12-4-3-5-14(10-12)22-20-26-25-18(29-20)13-6-8-15(9-7-13)27-17-11-16(21)23-19(24-17)28-2;2*1-13-4-3-5-16(12-13)23-20-24-19(25-26-20)15-6-8-17(9-7-15)27-18-10-11-21-14(2)22-18/h4-12H,1-3H3,(H2,24,25,26,27);4-12H,1-3H3,(H,24,26);3-11H,1-2H3,(H2,21,23,24)(H2,22,25,26,27);3-11H,1-2H3,(H,23,26)(H2,21,22,24);2*3-11H,1-2H3,(H,22,26)(H2,21,23,24);2*3-12H,1-2H3,(H2,23,24,25,26)/i3D3;5D,7D,9D,11D,12D;;;2D3,6D,7D,8D,9D,11D;2D3;3D,4D,5D,6D,7D,8D,9D,10D,11D,12D;/hD8
InChIKeyHXQFTIRJBJXODJ-VDXFRNHGSA-N
MW3140.85 g/mol
LogP37.20
Rot. Bonds48

About 5-[4-[6-amino-5-deuterio-2-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxy-2,3,5,6-tetradeuteriophenyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine;5-[4-[6-amino-2-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine;5-[4-[2-(dideuterioamino)-6-methylpyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;N,4-dideuterio-N-(3-methylphenyl)-5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-1,2,4-triazol-3-amine;N,4-dideuterio-N-(3-methylphenyl)-5-[4-[2-methyl-6-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-1,2,4-triazol-3-amine;N,4-dideuterio-5-[2,3,5,6-tetradeuterio-4-(5,6-dideuterio-2-methylpyrimidin-4-yl)oxyphenyl]-N-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,2,4-triazol-3-amine;4-methoxy-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;N-(3-methylphenyl)-5-[2,3,4,6-tetradeuterio-5-(5-deuterio-2,6-dimethylpyrimidin-4-yl)oxyphenyl]-1,3,4-oxadiazol-2-amine

5-[4-[6-amino-5-deuterio-2-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxy-2,3,5,6-tetradeuteriophenyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine;5-[4-[6-amino-2-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine;5-[4-[2-(dideuterioamino)-6-methylpyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;N,4-dideuterio-N-(3-methylphenyl)-5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-1,2,4-triazol-3-amine;N,4-dideuterio-N-(3-methylphenyl)-5-[4-[2-methyl-6-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-1,2,4-triazol-3-amine;N,4-dideuterio-5-[2,3,5,6-tetradeuterio-4-(5,6-dideuterio-2-methylpyrimidin-4-yl)oxyphenyl]-N-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,2,4-triazol-3-amine;4-methoxy-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;N-(3-methylphenyl)-5-[2,3,4,6-tetradeuterio-5-(5-deuterio-2,6-dimethylpyrimidin-4-yl)oxyphenyl]-1,3,4-oxadiazol-2-amine (PubChem CID 158618048) has the molecular formula C162H148N48O11S5 and a molecular weight of 3140.85 g/mol. Its IUPAC name is 5-[4-[6-amino-5-deuterio-2-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxy-2,3,5,6-tetradeuteriophenyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine;5-[4-[6-amino-2-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine;5-[4-[2-(dideuterioamino)-6-methylpyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;N,4-dideuterio-N-(3-methylphenyl)-5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-1,2,4-triazol-3-amine;N,4-dideuterio-N-(3-methylphenyl)-5-[4-[2-methyl-6-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-1,2,4-triazol-3-amine;N,4-dideuterio-5-[2,3,5,6-tetradeuterio-4-(5,6-dideuterio-2-methylpyrimidin-4-yl)oxyphenyl]-N-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,2,4-triazol-3-amine;4-methoxy-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;N-(3-methylphenyl)-5-[2,3,4,6-tetradeuterio-5-(5-deuterio-2,6-dimethylpyrimidin-4-yl)oxyphenyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[4-[6-amino-5-deuterio-2-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxy-2,3,5,6-tetradeuteriophenyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine;5-[4-[6-amino-2-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine;5-[4-[2-(dideuterioamino)-6-methylpyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;N,4-dideuterio-N-(3-methylphenyl)-5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-1,2,4-triazol-3-amine;N,4-dideuterio-N-(3-methylphenyl)-5-[4-[2-methyl-6-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-1,2,4-triazol-3-amine;N,4-dideuterio-5-[2,3,5,6-tetradeuterio-4-(5,6-dideuterio-2-methylpyrimidin-4-yl)oxyphenyl]-N-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,2,4-triazol-3-amine;4-methoxy-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;N-(3-methylphenyl)-5-[2,3,4,6-tetradeuterio-5-(5-deuterio-2,6-dimethylpyrimidin-4-yl)oxyphenyl]-1,3,4-oxadiazol-2-amine
PubChem CID158618048
Molecular FormulaC162H148N48O11S5
Molecular Weight3140.85 g/mol
Exact Mass3138.34
IUPAC Name5-[4-[6-amino-5-deuterio-2-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxy-2,3,5,6-tetradeuteriophenyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine;5-[4-[6-amino-2-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine;5-[4-[2-(dideuterioamino)-6-methylpyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;N,4-dideuterio-N-(3-methylphenyl)-5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-1,2,4-triazol-3-amine;N,4-dideuterio-N-(3-methylphenyl)-5-[4-[2-methyl-6-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-1,2,4-triazol-3-amine;N,4-dideuterio-5-[2,3,5,6-tetradeuterio-4-(5,6-dideuterio-2-methylpyrimidin-4-yl)oxyphenyl]-N-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,2,4-triazol-3-amine;4-methoxy-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;N-(3-methylphenyl)-5-[2,3,4,6-tetradeuterio-5-(5-deuterio-2,6-dimethylpyrimidin-4-yl)oxyphenyl]-1,3,4-oxadiazol-2-amine
SMILESCOc1cc(Oc2ccc(-c3nc(Nc4cccc(C)c4)n[nH]3)cc2)nc(N)n1.[2H]C([2H])([2H])Sc1nc(N)cc(Oc2ccc(-c3nnc(Nc4cccc(C)c4)s3)cc2)n1.[2H]N([2H])c1nc(C)cc(Oc2ccc(-c3nnc(Nc4cccc(C)c4)o3)cc2)n1.[2H]N(c1cccc(C)c1)c1nnc(-c2ccc(Oc3cc(SC([2H])([2H])[2H])nc(C)n3)cc2)n1[2H].[2H]N(c1cccc(C)c1)c1nnc(-c2ccc(Oc3ccnc(C)n3)cc2)n1[2H].[2H]c1c(C)nc(C)nc1Oc1c([2H])c([2H])c([2H])c(-c2nnc(Nc3cccc(C)c3)o2)c1[2H].[2H]c1c(N)nc(SC([2H])([2H])[2H])nc1Oc1c([2H])c([2H])c(-c2nnc(Nc3cccc(C)c3)s2)c([2H])c1[2H].[2H]c1nc(C)nc(Oc2c([2H])c([2H])c(-c3nnc(N([2H])c4c([2H])c([2H])c([2H])c(C)c4[2H])n3[2H])c([2H])c2[2H])c1[2H]
InChIInChI=1S/C21H20N6OS.C21H19N5O2.C20H19N7O2.C20H18N6O2.2C20H18N6OS2.2C20H18N6O/c1-13-5-4-6-16(11-13)24-21-25-20(26-27-21)15-7-9-17(10-8-15)28-18-12-19(29-3)23-14(2)22-18;1-13-6-4-8-17(10-13)24-21-26-25-20(28-21)16-7-5-9-18(12-16)27-19-11-14(2)22-15(3)23-19;1-12-4-3-5-14(10-12)22-20-25-18(26-27-20)13-6-8-15(9-7-13)29-17-11-16(28-2)23-19(21)24-17;1-12-4-3-5-15(10-12)23-20-26-25-18(28-20)14-6-8-16(9-7-14)27-17-11-13(2)22-19(21)24-17;2*1-12-4-3-5-14(10-12)22-20-26-25-18(29-20)13-6-8-15(9-7-13)27-17-11-16(21)23-19(24-17)28-2;2*1-13-4-3-5-16(12-13)23-20-24-19(25-26-20)15-6-8-17(9-7-15)27-18-10-11-21-14(2)22-18/h4-12H,1-3H3,(H2,24,25,26,27);4-12H,1-3H3,(H,24,26);3-11H,1-2H3,(H2,21,23,24)(H2,22,25,26,27);3-11H,1-2H3,(H,23,26)(H2,21,22,24);2*3-11H,1-2H3,(H,22,26)(H2,21,23,24);2*3-12H,1-2H3,(H2,23,24,25,26)/i3D3;5D,7D,9D,11D,12D;;;2D3,6D,7D,8D,9D,11D;2D3;3D,4D,5D,6D,7D,8D,9D,10D,11D,12D;/hD8
InChIKeyHXQFTIRJBJXODJ-VDXFRNHGSA-N
XLogP37.20
TPSA785.31 Ų
H-Bond Donors16
H-Bond Acceptors60
Rotatable Bonds48
Heavy Atoms226
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003140.85
LogP ≤ 537.20
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1060

Analyze 5-[4-[6-amino-5-deuterio-2-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxy-2,3,5,6-tetradeuteriophenyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine;5-[4-[6-amino-2-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine;5-[4-[2-(dideuterioamino)-6-methylpyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;N,4-dideuterio-N-(3-methylphenyl)-5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-1,2,4-triazol-3-amine;N,4-dideuterio-N-(3-methylphenyl)-5-[4-[2-methyl-6-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-1,2,4-triazol-3-amine;N,4-dideuterio-5-[2,3,5,6-tetradeuterio-4-(5,6-dideuterio-2-methylpyrimidin-4-yl)oxyphenyl]-N-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,2,4-triazol-3-amine;4-methoxy-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;N-(3-methylphenyl)-5-[2,3,4,6-tetradeuterio-5-(5-deuterio-2,6-dimethylpyrimidin-4-yl)oxyphenyl]-1,3,4-oxadiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-amino-5-deuterio-2-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxy-2,3,5,6-tetradeuteriophenyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine;5-[4-[6-amino-2-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine;5-[4-[2-(dideuterioamino)-6-methylpyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;N,4-dideuterio-N-(3-methylphenyl)-5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-1,2,4-triazol-3-amine;N,4-dideuterio-N-(3-methylphenyl)-5-[4-[2-methyl-6-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-1,2,4-triazol-3-amine;N,4-dideuterio-5-[2,3,5,6-tetradeuterio-4-(5,6-dideuterio-2-methylpyrimidin-4-yl)oxyphenyl]-N-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,2,4-triazol-3-amine;4-methoxy-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;N-(3-methylphenyl)-5-[2,3,4,6-tetradeuterio-5-(5-deuterio-2,6-dimethylpyrimidin-4-yl)oxyphenyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[4-[6-amino-5-deuterio-2-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxy-2,3,5,6-tetradeuteriophenyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine;5-[4-[6-amino-2-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine;5-[4-[2-(dideuterioamino)-6-methylpyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;N,4-dideuterio-N-(3-methylphenyl)-5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-1,2,4-triazol-3-amine;N,4-dideuterio-N-(3-methylphenyl)-5-[4-[2-methyl-6-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-1,2,4-triazol-3-amine;N,4-dideuterio-5-[2,3,5,6-tetradeuterio-4-(5,6-dideuterio-2-methylpyrimidin-4-yl)oxyphenyl]-N-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,2,4-triazol-3-amine;4-methoxy-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;N-(3-methylphenyl)-5-[2,3,4,6-tetradeuterio-5-(5-deuterio-2,6-dimethylpyrimidin-4-yl)oxyphenyl]-1,3,4-oxadiazol-2-amine (CID 158618048) is 5-[4-[6-amino-5-deuterio-2-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxy-2,3,5,6-tetradeuteriophenyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine;5-[4-[6-amino-2-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine;5-[4-[2-(dideuterioamino)-6-methylpyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;N,4-dideuterio-N-(3-methylphenyl)-5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-1,2,4-triazol-3-amine;N,4-dideuterio-N-(3-methylphenyl)-5-[4-[2-methyl-6-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-1,2,4-triazol-3-amine;N,4-dideuterio-5-[2,3,5,6-tetradeuterio-4-(5,6-dideuterio-2-methylpyrimidin-4-yl)oxyphenyl]-N-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,2,4-triazol-3-amine;4-methoxy-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;N-(3-methylphenyl)-5-[2,3,4,6-tetradeuterio-5-(5-deuterio-2,6-dimethylpyrimidin-4-yl)oxyphenyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[4-[6-amino-5-deuterio-2-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxy-2,3,5,6-tetradeuteriophenyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine;5-[4-[6-amino-2-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine;5-[4-[2-(dideuterioamino)-6-methylpyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;N,4-dideuterio-N-(3-methylphenyl)-5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-1,2,4-triazol-3-amine;N,4-dideuterio-N-(3-methylphenyl)-5-[4-[2-methyl-6-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-1,2,4-triazol-3-amine;N,4-dideuterio-5-[2,3,5,6-tetradeuterio-4-(5,6-dideuterio-2-methylpyrimidin-4-yl)oxyphenyl]-N-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,2,4-triazol-3-amine;4-methoxy-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;N-(3-methylphenyl)-5-[2,3,4,6-tetradeuterio-5-(5-deuterio-2,6-dimethylpyrimidin-4-yl)oxyphenyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[4-[6-amino-5-deuterio-2-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxy-2,3,5,6-tetradeuteriophenyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine;5-[4-[6-amino-2-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine;5-[4-[2-(dideuterioamino)-6-methylpyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;N,4-dideuterio-N-(3-methylphenyl)-5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-1,2,4-triazol-3-amine;N,4-dideuterio-N-(3-methylphenyl)-5-[4-[2-methyl-6-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-1,2,4-triazol-3-amine;N,4-dideuterio-5-[2,3,5,6-tetradeuterio-4-(5,6-dideuterio-2-methylpyrimidin-4-yl)oxyphenyl]-N-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,2,4-triazol-3-amine;4-methoxy-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;N-(3-methylphenyl)-5-[2,3,4,6-tetradeuterio-5-(5-deuterio-2,6-dimethylpyrimidin-4-yl)oxyphenyl]-1,3,4-oxadiazol-2-amine is COc1cc(Oc2ccc(-c3nc(Nc4cccc(C)c4)n[nH]3)cc2)nc(N)n1.[2H]C([2H])([2H])Sc1nc(N)cc(Oc2ccc(-c3nnc(Nc4cccc(C)c4)s3)cc2)n1.[2H]N([2H])c1nc(C)cc(Oc2ccc(-c3nnc(Nc4cccc(C)c4)o3)cc2)n1.[2H]N(c1cccc(C)c1)c1nnc(-c2ccc(Oc3cc(SC([2H])([2H])[2H])nc(C)n3)cc2)n1[2H].[2H]N(c1cccc(C)c1)c1nnc(-c2ccc(Oc3ccnc(C)n3)cc2)n1[2H].[2H]c1c(C)nc(C)nc1Oc1c([2H])c([2H])c([2H])c(-c2nnc(Nc3cccc(C)c3)o2)c1[2H].[2H]c1c(N)nc(SC([2H])([2H])[2H])nc1Oc1c([2H])c([2H])c(-c2nnc(Nc3cccc(C)c3)s2)c([2H])c1[2H].[2H]c1nc(C)nc(Oc2c([2H])c([2H])c(-c3nnc(N([2H])c4c([2H])c([2H])c([2H])c(C)c4[2H])n3[2H])c([2H])c2[2H])c1[2H].
What is the InChIKey of 5-[4-[6-amino-5-deuterio-2-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxy-2,3,5,6-tetradeuteriophenyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine;5-[4-[6-amino-2-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine;5-[4-[2-(dideuterioamino)-6-methylpyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;N,4-dideuterio-N-(3-methylphenyl)-5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-1,2,4-triazol-3-amine;N,4-dideuterio-N-(3-methylphenyl)-5-[4-[2-methyl-6-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-1,2,4-triazol-3-amine;N,4-dideuterio-5-[2,3,5,6-tetradeuterio-4-(5,6-dideuterio-2-methylpyrimidin-4-yl)oxyphenyl]-N-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,2,4-triazol-3-amine;4-methoxy-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;N-(3-methylphenyl)-5-[2,3,4,6-tetradeuterio-5-(5-deuterio-2,6-dimethylpyrimidin-4-yl)oxyphenyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is HXQFTIRJBJXODJ-VDXFRNHGSA-N. The full InChI is InChI=1S/C21H20N6OS.C21H19N5O2.C20H19N7O2.C20H18N6O2.2C20H18N6OS2.2C20H18N6O/c1-13-5-4-6-16(11-13)24-21-25-20(26-27-21)15-7-9-17(10-8-15)28-18-12-19(29-3)23-14(2)22-18;1-13-6-4-8-17(10-13)24-21-26-25-20(28-21)16-7-5-9-18(12-16)27-19-11-14(2)22-15(3)23-19;1-12-4-3-5-14(10-12)22-20-25-18(26-27-20)13-6-8-15(9-7-13)29-17-11-16(28-2)23-19(21)24-17;1-12-4-3-5-15(10-12)23-20-26-25-18(28-20)14-6-8-16(9-7-14)27-17-11-13(2)22-19(21)24-17;2*1-12-4-3-5-14(10-12)22-20-26-25-18(29-20)13-6-8-15(9-7-13)27-17-11-16(21)23-19(24-17)28-2;2*1-13-4-3-5-16(12-13)23-20-24-19(25-26-20)15-6-8-17(9-7-15)27-18-10-11-21-14(2)22-18/h4-12H,1-3H3,(H2,24,25,26,27);4-12H,1-3H3,(H,24,26);3-11H,1-2H3,(H2,21,23,24)(H2,22,25,26,27);3-11H,1-2H3,(H,23,26)(H2,21,22,24);2*3-11H,1-2H3,(H,22,26)(H2,21,23,24);2*3-12H,1-2H3,(H2,23,24,25,26)/i3D3;5D,7D,9D,11D,12D;;;2D3,6D,7D,8D,9D,11D;2D3;3D,4D,5D,6D,7D,8D,9D,10D,11D,12D;/hD8.
What are the key properties of 5-[4-[6-amino-5-deuterio-2-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxy-2,3,5,6-tetradeuteriophenyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine;5-[4-[6-amino-2-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine;5-[4-[2-(dideuterioamino)-6-methylpyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;N,4-dideuterio-N-(3-methylphenyl)-5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-1,2,4-triazol-3-amine;N,4-dideuterio-N-(3-methylphenyl)-5-[4-[2-methyl-6-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-1,2,4-triazol-3-amine;N,4-dideuterio-5-[2,3,5,6-tetradeuterio-4-(5,6-dideuterio-2-methylpyrimidin-4-yl)oxyphenyl]-N-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,2,4-triazol-3-amine;4-methoxy-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;N-(3-methylphenyl)-5-[2,3,4,6-tetradeuterio-5-(5-deuterio-2,6-dimethylpyrimidin-4-yl)oxyphenyl]-1,3,4-oxadiazol-2-amine?
5-[4-[6-amino-5-deuterio-2-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxy-2,3,5,6-tetradeuteriophenyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine;5-[4-[6-amino-2-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine;5-[4-[2-(dideuterioamino)-6-methylpyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;N,4-dideuterio-N-(3-methylphenyl)-5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-1,2,4-triazol-3-amine;N,4-dideuterio-N-(3-methylphenyl)-5-[4-[2-methyl-6-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-1,2,4-triazol-3-amine;N,4-dideuterio-5-[2,3,5,6-tetradeuterio-4-(5,6-dideuterio-2-methylpyrimidin-4-yl)oxyphenyl]-N-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,2,4-triazol-3-amine;4-methoxy-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;N-(3-methylphenyl)-5-[2,3,4,6-tetradeuterio-5-(5-deuterio-2,6-dimethylpyrimidin-4-yl)oxyphenyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 3140.85 g/mol, XLogP of 37.20, 48 rotatable bonds, 16 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-amino-5-deuterio-2-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxy-2,3,5,6-tetradeuteriophenyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine;5-[4-[6-amino-2-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine;5-[4-[2-(dideuterioamino)-6-methylpyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine;N,4-dideuterio-N-(3-methylphenyl)-5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-1,2,4-triazol-3-amine;N,4-dideuterio-N-(3-methylphenyl)-5-[4-[2-methyl-6-(trideuteriomethylsulfanyl)pyrimidin-4-yl]oxyphenyl]-1,2,4-triazol-3-amine;N,4-dideuterio-5-[2,3,5,6-tetradeuterio-4-(5,6-dideuterio-2-methylpyrimidin-4-yl)oxyphenyl]-N-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,2,4-triazol-3-amine;4-methoxy-6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;N-(3-methylphenyl)-5-[2,3,4,6-tetradeuterio-5-(5-deuterio-2,6-dimethylpyrimidin-4-yl)oxyphenyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 158618048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).