5-[(3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidin-1-yl]-1-(difluoromethyl)-3-methylpyridin-2-one;1-[4-[(3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrrolidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;cis-(1R,3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol;cis-(1S,3S)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol;7-phenyl-8-prop-1-en-2-yl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;trans-(1S,3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol

C110H130F5N41O10 — CID 163851062

IUPAC5-[(3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidin-1-yl]-1-(difluoromethyl)-3-methylpyridin-2-one;1-[4-[(3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrrolidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;cis-(1R,3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol;cis-(1S,3S)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol;7-phenyl-8-prop-1-en-2-yl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;trans-(1S,3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol
SMILESC=C(C)c1c(-c2ccccc2)nc(N)n2nc([C@@H]3CCCN(CC(F)(F)F)C3)nc12.Cc1c(-c2ncco2)nc(N)n2nc([C@@H]3CCC[C@@](C)(O)C3)nc12.Cc1c(-c2ncco2)nc(N)n2nc([C@@H]3CCC[C@](C)(O)C3)nc12.Cc1c(-c2ncco2)nc(N)n2nc([C@@H]3CCN(c4cnn(CC(C)(C)O)c4)C3)nc12.Cc1c(-c2ncco2)nc(N)n2nc([C@H]3CCC[C@](C)(O)C3)nc12.Cc1cc(N2CCC[C@@H](c3nc4c(C)c(-c5ncco5)nc(N)n4n3)C2)cn(C(F)F)c1=O
InChIInChI=1S/C21H23F3N6.C21H22F2N8O2.C20H25N9O2.3C16H20N6O2/c1-13(2)16-17(14-7-4-3-5-8-14)26-20(25)30-19(16)27-18(28-30)15-9-6-10-29(11-15)12-21(22,23)24;1-11-8-14(10-30(19(11)32)20(22)23)29-6-3-4-13(9-29)16-27-17-12(2)15(18-25-5-7-33-18)26-21(24)31(17)28-16;1-12-15(18-22-5-7-31-18)24-19(21)29-17(12)25-16(26-29)13-4-6-27(9-13)14-8-23-28(10-14)11-20(2,3)30;3*1-9-11(14-18-6-7-24-14)19-15(17)22-13(9)20-12(21-22)10-4-3-5-16(2,23)8-10/h3-5,7-8,15H,1,6,9-12H2,2H3,(H2,25,26);5,7-8,10,13,20H,3-4,6,9H2,1-2H3,(H2,24,26);5,7-8,10,13,30H,4,6,9,11H2,1-3H3,(H2,21,24);3*6-7,10,23H,3-5,8H2,1-2H3,(H2,17,19)/t15-;2*13-;10-,16+;2*10-,16-/m111110/s1
InChIKeyOUJRHOCFDKTHBG-VPOQYMOFSA-N
MW2281.52 g/mol
LogP14.93
Rot. Bonds19

About 5-[(3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidin-1-yl]-1-(difluoromethyl)-3-methylpyridin-2-one;1-[4-[(3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrrolidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;cis-(1R,3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol;cis-(1S,3S)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol;7-phenyl-8-prop-1-en-2-yl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;trans-(1S,3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol

5-[(3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidin-1-yl]-1-(difluoromethyl)-3-methylpyridin-2-one;1-[4-[(3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrrolidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;cis-(1R,3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol;cis-(1S,3S)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol;7-phenyl-8-prop-1-en-2-yl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;trans-(1S,3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol (PubChem CID 163851062) has the molecular formula C110H130F5N41O10 and a molecular weight of 2281.52 g/mol. Its IUPAC name is 5-[(3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidin-1-yl]-1-(difluoromethyl)-3-methylpyridin-2-one;1-[4-[(3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrrolidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;cis-(1R,3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol;cis-(1S,3S)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol;7-phenyl-8-prop-1-en-2-yl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;trans-(1S,3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name5-[(3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidin-1-yl]-1-(difluoromethyl)-3-methylpyridin-2-one;1-[4-[(3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrrolidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;cis-(1R,3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol;cis-(1S,3S)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol;7-phenyl-8-prop-1-en-2-yl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;trans-(1S,3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol
PubChem CID163851062
Molecular FormulaC110H130F5N41O10
Molecular Weight2281.52 g/mol
Exact Mass2280.08
IUPAC Name5-[(3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidin-1-yl]-1-(difluoromethyl)-3-methylpyridin-2-one;1-[4-[(3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrrolidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;cis-(1R,3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol;cis-(1S,3S)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol;7-phenyl-8-prop-1-en-2-yl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;trans-(1S,3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol
SMILESC=C(C)c1c(-c2ccccc2)nc(N)n2nc([C@@H]3CCCN(CC(F)(F)F)C3)nc12.Cc1c(-c2ncco2)nc(N)n2nc([C@@H]3CCC[C@@](C)(O)C3)nc12.Cc1c(-c2ncco2)nc(N)n2nc([C@@H]3CCC[C@](C)(O)C3)nc12.Cc1c(-c2ncco2)nc(N)n2nc([C@@H]3CCN(c4cnn(CC(C)(C)O)c4)C3)nc12.Cc1c(-c2ncco2)nc(N)n2nc([C@H]3CCC[C@](C)(O)C3)nc12.Cc1cc(N2CCC[C@@H](c3nc4c(C)c(-c5ncco5)nc(N)n4n3)C2)cn(C(F)F)c1=O
InChIInChI=1S/C21H23F3N6.C21H22F2N8O2.C20H25N9O2.3C16H20N6O2/c1-13(2)16-17(14-7-4-3-5-8-14)26-20(25)30-19(16)27-18(28-30)15-9-6-10-29(11-15)12-21(22,23)24;1-11-8-14(10-30(19(11)32)20(22)23)29-6-3-4-13(9-29)16-27-17-12(2)15(18-25-5-7-33-18)26-21(24)31(17)28-16;1-12-15(18-22-5-7-31-18)24-19(21)29-17(12)25-16(26-29)13-4-6-27(9-13)14-8-23-28(10-14)11-20(2,3)30;3*1-9-11(14-18-6-7-24-14)19-15(17)22-13(9)20-12(21-22)10-4-3-5-16(2,23)8-10/h3-5,7-8,15H,1,6,9-12H2,2H3,(H2,25,26);5,7-8,10,13,20H,3-4,6,9H2,1-2H3,(H2,24,26);5,7-8,10,13,30H,4,6,9,11H2,1-3H3,(H2,21,24);3*6-7,10,23H,3-5,8H2,1-2H3,(H2,17,19)/t15-;2*13-;10-,16+;2*10-,16-/m111110/s1
InChIKeyOUJRHOCFDKTHBG-VPOQYMOFSA-N
XLogP14.93
TPSA675.21 Ų
H-Bond Donors10
H-Bond Acceptors51
Rotatable Bonds19
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002281.52
LogP ≤ 514.93
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1051

Analyze 5-[(3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidin-1-yl]-1-(difluoromethyl)-3-methylpyridin-2-one;1-[4-[(3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrrolidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;cis-(1R,3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol;cis-(1S,3S)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol;7-phenyl-8-prop-1-en-2-yl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;trans-(1S,3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol with MolForge

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1-[4-[(3S)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrrolidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;[(2S)-2-(5-amino-8-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-4,4-difluoropyrrolidin-1-yl]-cyclopropylmethanone;2-[5-amino-7-phenyl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]propan-2-ol;cis-(1R,3R)-3-[8-amino-5-methyl-6-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]-1-methylcyclohexan-1-ol;trans-(1S,3R)-3-[8-amino-5-methyl-6-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]-1-methylcyclohexan-1-ol;trans-(1R,3S)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol
CID 163536809
2-[4-[[[5-Amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]methyl]phenyl]propan-2-ol;2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl-(2,2-difluoroethyl)amino]methyl]phenyl]propan-2-ol;deuterio(fluoro)methane;3,3-difluoropropyl trifluoromethanesulfonate
CID 163770198

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidin-1-yl]-1-(difluoromethyl)-3-methylpyridin-2-one;1-[4-[(3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrrolidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;cis-(1R,3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol;cis-(1S,3S)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol;7-phenyl-8-prop-1-en-2-yl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;trans-(1S,3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol?
The IUPAC name of 5-[(3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidin-1-yl]-1-(difluoromethyl)-3-methylpyridin-2-one;1-[4-[(3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrrolidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;cis-(1R,3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol;cis-(1S,3S)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol;7-phenyl-8-prop-1-en-2-yl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;trans-(1S,3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol (CID 163851062) is 5-[(3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidin-1-yl]-1-(difluoromethyl)-3-methylpyridin-2-one;1-[4-[(3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrrolidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;cis-(1R,3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol;cis-(1S,3S)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol;7-phenyl-8-prop-1-en-2-yl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;trans-(1S,3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 5-[(3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidin-1-yl]-1-(difluoromethyl)-3-methylpyridin-2-one;1-[4-[(3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrrolidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;cis-(1R,3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol;cis-(1S,3S)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol;7-phenyl-8-prop-1-en-2-yl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;trans-(1S,3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol?
The canonical SMILES for 5-[(3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidin-1-yl]-1-(difluoromethyl)-3-methylpyridin-2-one;1-[4-[(3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrrolidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;cis-(1R,3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol;cis-(1S,3S)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol;7-phenyl-8-prop-1-en-2-yl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;trans-(1S,3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol is C=C(C)c1c(-c2ccccc2)nc(N)n2nc([C@@H]3CCCN(CC(F)(F)F)C3)nc12.Cc1c(-c2ncco2)nc(N)n2nc([C@@H]3CCC[C@@](C)(O)C3)nc12.Cc1c(-c2ncco2)nc(N)n2nc([C@@H]3CCC[C@](C)(O)C3)nc12.Cc1c(-c2ncco2)nc(N)n2nc([C@@H]3CCN(c4cnn(CC(C)(C)O)c4)C3)nc12.Cc1c(-c2ncco2)nc(N)n2nc([C@H]3CCC[C@](C)(O)C3)nc12.Cc1cc(N2CCC[C@@H](c3nc4c(C)c(-c5ncco5)nc(N)n4n3)C2)cn(C(F)F)c1=O.
What is the InChIKey of 5-[(3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidin-1-yl]-1-(difluoromethyl)-3-methylpyridin-2-one;1-[4-[(3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrrolidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;cis-(1R,3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol;cis-(1S,3S)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol;7-phenyl-8-prop-1-en-2-yl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;trans-(1S,3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol?
The InChIKey is OUJRHOCFDKTHBG-VPOQYMOFSA-N. The full InChI is InChI=1S/C21H23F3N6.C21H22F2N8O2.C20H25N9O2.3C16H20N6O2/c1-13(2)16-17(14-7-4-3-5-8-14)26-20(25)30-19(16)27-18(28-30)15-9-6-10-29(11-15)12-21(22,23)24;1-11-8-14(10-30(19(11)32)20(22)23)29-6-3-4-13(9-29)16-27-17-12(2)15(18-25-5-7-33-18)26-21(24)31(17)28-16;1-12-15(18-22-5-7-31-18)24-19(21)29-17(12)25-16(26-29)13-4-6-27(9-13)14-8-23-28(10-14)11-20(2,3)30;3*1-9-11(14-18-6-7-24-14)19-15(17)22-13(9)20-12(21-22)10-4-3-5-16(2,23)8-10/h3-5,7-8,15H,1,6,9-12H2,2H3,(H2,25,26);5,7-8,10,13,20H,3-4,6,9H2,1-2H3,(H2,24,26);5,7-8,10,13,30H,4,6,9,11H2,1-3H3,(H2,21,24);3*6-7,10,23H,3-5,8H2,1-2H3,(H2,17,19)/t15-;2*13-;10-,16+;2*10-,16-/m111110/s1.
What are the key properties of 5-[(3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidin-1-yl]-1-(difluoromethyl)-3-methylpyridin-2-one;1-[4-[(3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrrolidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;cis-(1R,3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol;cis-(1S,3S)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol;7-phenyl-8-prop-1-en-2-yl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;trans-(1S,3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol?
5-[(3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidin-1-yl]-1-(difluoromethyl)-3-methylpyridin-2-one;1-[4-[(3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrrolidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;cis-(1R,3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol;cis-(1S,3S)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol;7-phenyl-8-prop-1-en-2-yl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;trans-(1S,3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol has a molecular weight of 2281.52 g/mol, XLogP of 14.93, 19 rotatable bonds, 10 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidin-1-yl]-1-(difluoromethyl)-3-methylpyridin-2-one;1-[4-[(3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrrolidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol;cis-(1R,3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol;cis-(1S,3S)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol;7-phenyl-8-prop-1-en-2-yl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;trans-(1S,3R)-3-[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 163851062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).