tert-butyl (3R)-3-[8-bromo-5-(dimethylaminomethylideneamino)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[5-(dimethylaminomethylideneamino)-8-(2-hydroxypropan-2-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;deuterioethane;deuterio(fluoro)methane;methyl 5-(dimethylaminomethylideneamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate;oxolane;bis(7-phenyl-2-[(3R)-piperidin-3-yl]-8-prop-1-en-2-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine);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;2,2,2-trifluoroethyl trifluoromethanesulfonate

C146H186BrF10N39O13S — CID 163441439

IUPACtert-butyl (3R)-3-[8-bromo-5-(dimethylaminomethylideneamino)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[5-(dimethylaminomethylideneamino)-8-(2-hydroxypropan-2-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;deuterioethane;deuterio(fluoro)methane;methyl 5-(dimethylaminomethylideneamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate;oxolane;bis(7-phenyl-2-[(3R)-piperidin-3-yl]-8-prop-1-en-2-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine);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;2,2,2-trifluoroethyl trifluoromethanesulfonate
SMILESC1CCOC1.C=C(C)c1c(-c2ccccc2)nc(N)n2nc([C@@H]3CCCN(CC(F)(F)F)C3)nc12.C=C(C)c1c(-c2ccccc2)nc(N)n2nc([C@@H]3CCCNC3)nc12.C=C(C)c1c(-c2ccccc2)nc(N)n2nc([C@@H]3CCCNC3)nc12.CN(C)C=Nc1nc(-c2ccccc2)c(Br)c2nc([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)nn12.CN(C)C=Nc1nc(-c2ccccc2)c(C(C)(C)O)c2nc([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)nn12.COC(=O)c1c(-c2ccccc2)nc(N=CN(C)C)n2nc([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)nc12.O=S(=O)(OCC(F)(F)F)C(F)(F)F.[2H]CC.[2H]CF
InChIInChI=1S/C27H37N7O3.C26H33N7O4.C24H30BrN7O2.C21H23F3N6.2C19H22N6.C4H8O.C3H2F6O3S.C2H6.CH3F/c1-26(2,3)37-25(35)33-15-11-14-19(16-33)22-30-23-20(27(4,5)36)21(18-12-9-8-10-13-18)29-24(34(23)31-22)28-17-32(6)7;1-26(2,3)37-25(35)32-14-10-13-18(15-32)21-29-22-19(23(34)36-6)20(17-11-8-7-9-12-17)28-24(33(22)30-21)27-16-31(4)5;1-24(2,3)34-23(33)31-13-9-12-17(14-31)20-28-21-18(25)19(16-10-7-6-8-11-16)27-22(32(21)29-20)26-15-30(4)5;1-13(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;2*1-12(2)15-16(13-7-4-3-5-8-13)22-19(20)25-18(15)23-17(24-25)14-9-6-10-21-11-14;1-2-4-5-3-1;4-2(5,6)1-12-13(10,11)3(7,8)9;2*1-2/h8-10,12-13,17,19,36H,11,14-16H2,1-7H3;7-9,11-12,16,18H,10,13-15H2,1-6H3;6-8,10-11,15,17H,9,12-14H2,1-5H3;3-5,7-8,15H,1,6,9-12H2,2H3,(H2,25,26);2*3-5,7-8,14,21H,1,6,9-11H2,2H3,(H2,20,22);1-4H2;1H2;1-2H3;1H3/t19-;18-;17-;15-;2*14-;;;;/m111111..../s1/i;;;;;;;;2*1D
InChIKeyAYWIWYVMKIJRIB-JWHWVLQESA-N
MW2999.32 g/mol
LogP26.88
Rot. Bonds26

About tert-butyl (3R)-3-[8-bromo-5-(dimethylaminomethylideneamino)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[5-(dimethylaminomethylideneamino)-8-(2-hydroxypropan-2-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;deuterioethane;deuterio(fluoro)methane;methyl 5-(dimethylaminomethylideneamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate;oxolane;bis(7-phenyl-2-[(3R)-piperidin-3-yl]-8-prop-1-en-2-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine);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;2,2,2-trifluoroethyl trifluoromethanesulfonate

tert-butyl (3R)-3-[8-bromo-5-(dimethylaminomethylideneamino)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[5-(dimethylaminomethylideneamino)-8-(2-hydroxypropan-2-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;deuterioethane;deuterio(fluoro)methane;methyl 5-(dimethylaminomethylideneamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate;oxolane;bis(7-phenyl-2-[(3R)-piperidin-3-yl]-8-prop-1-en-2-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine);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;2,2,2-trifluoroethyl trifluoromethanesulfonate (PubChem CID 163441439) has the molecular formula C146H186BrF10N39O13S and a molecular weight of 2999.32 g/mol. Its IUPAC name is tert-butyl (3R)-3-[8-bromo-5-(dimethylaminomethylideneamino)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[5-(dimethylaminomethylideneamino)-8-(2-hydroxypropan-2-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;deuterioethane;deuterio(fluoro)methane;methyl 5-(dimethylaminomethylideneamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate;oxolane;bis(7-phenyl-2-[(3R)-piperidin-3-yl]-8-prop-1-en-2-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine);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;2,2,2-trifluoroethyl trifluoromethanesulfonate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[8-bromo-5-(dimethylaminomethylideneamino)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[5-(dimethylaminomethylideneamino)-8-(2-hydroxypropan-2-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;deuterioethane;deuterio(fluoro)methane;methyl 5-(dimethylaminomethylideneamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate;oxolane;bis(7-phenyl-2-[(3R)-piperidin-3-yl]-8-prop-1-en-2-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine);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;2,2,2-trifluoroethyl trifluoromethanesulfonate
PubChem CID163441439
Molecular FormulaC146H186BrF10N39O13S
Molecular Weight2999.32 g/mol
Exact Mass2996.40
IUPAC Nametert-butyl (3R)-3-[8-bromo-5-(dimethylaminomethylideneamino)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[5-(dimethylaminomethylideneamino)-8-(2-hydroxypropan-2-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;deuterioethane;deuterio(fluoro)methane;methyl 5-(dimethylaminomethylideneamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate;oxolane;bis(7-phenyl-2-[(3R)-piperidin-3-yl]-8-prop-1-en-2-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine);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;2,2,2-trifluoroethyl trifluoromethanesulfonate
SMILESC1CCOC1.C=C(C)c1c(-c2ccccc2)nc(N)n2nc([C@@H]3CCCN(CC(F)(F)F)C3)nc12.C=C(C)c1c(-c2ccccc2)nc(N)n2nc([C@@H]3CCCNC3)nc12.C=C(C)c1c(-c2ccccc2)nc(N)n2nc([C@@H]3CCCNC3)nc12.CN(C)C=Nc1nc(-c2ccccc2)c(Br)c2nc([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)nn12.CN(C)C=Nc1nc(-c2ccccc2)c(C(C)(C)O)c2nc([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)nn12.COC(=O)c1c(-c2ccccc2)nc(N=CN(C)C)n2nc([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)nc12.O=S(=O)(OCC(F)(F)F)C(F)(F)F.[2H]CC.[2H]CF
InChIInChI=1S/C27H37N7O3.C26H33N7O4.C24H30BrN7O2.C21H23F3N6.2C19H22N6.C4H8O.C3H2F6O3S.C2H6.CH3F/c1-26(2,3)37-25(35)33-15-11-14-19(16-33)22-30-23-20(27(4,5)36)21(18-12-9-8-10-13-18)29-24(34(23)31-22)28-17-32(6)7;1-26(2,3)37-25(35)32-14-10-13-18(15-32)21-29-22-19(23(34)36-6)20(17-11-8-7-9-12-17)28-24(33(22)30-21)27-16-31(4)5;1-24(2,3)34-23(33)31-13-9-12-17(14-31)20-28-21-18(25)19(16-10-7-6-8-11-16)27-22(32(21)29-20)26-15-30(4)5;1-13(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;2*1-12(2)15-16(13-7-4-3-5-8-13)22-19(20)25-18(15)23-17(24-25)14-9-6-10-21-11-14;1-2-4-5-3-1;4-2(5,6)1-12-13(10,11)3(7,8)9;2*1-2/h8-10,12-13,17,19,36H,11,14-16H2,1-7H3;7-9,11-12,16,18H,10,13-15H2,1-6H3;6-8,10-11,15,17H,9,12-14H2,1-5H3;3-5,7-8,15H,1,6,9-12H2,2H3,(H2,25,26);2*3-5,7-8,14,21H,1,6,9-11H2,2H3,(H2,20,22);1-4H2;1H2;1-2H3;1H3/t19-;18-;17-;15-;2*14-;;;;/m111111..../s1/i;;;;;;;;2*1D
InChIKeyAYWIWYVMKIJRIB-JWHWVLQESA-N
XLogP26.88
TPSA598.39 Ų
H-Bond Donors6
H-Bond Acceptors46
Rotatable Bonds26
Heavy Atoms210
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002999.32
LogP ≤ 526.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-3-[8-bromo-5-(dimethylaminomethylideneamino)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[5-(dimethylaminomethylideneamino)-8-(2-hydroxypropan-2-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;deuterioethane;deuterio(fluoro)methane;methyl 5-(dimethylaminomethylideneamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate;oxolane;bis(7-phenyl-2-[(3R)-piperidin-3-yl]-8-prop-1-en-2-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine);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;2,2,2-trifluoroethyl trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[8-bromo-5-(dimethylaminomethylideneamino)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[5-(dimethylaminomethylideneamino)-8-(2-hydroxypropan-2-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;deuterioethane;deuterio(fluoro)methane;methyl 5-(dimethylaminomethylideneamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate;oxolane;bis(7-phenyl-2-[(3R)-piperidin-3-yl]-8-prop-1-en-2-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine);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;2,2,2-trifluoroethyl trifluoromethanesulfonate?
The IUPAC name of tert-butyl (3R)-3-[8-bromo-5-(dimethylaminomethylideneamino)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[5-(dimethylaminomethylideneamino)-8-(2-hydroxypropan-2-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;deuterioethane;deuterio(fluoro)methane;methyl 5-(dimethylaminomethylideneamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate;oxolane;bis(7-phenyl-2-[(3R)-piperidin-3-yl]-8-prop-1-en-2-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine);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;2,2,2-trifluoroethyl trifluoromethanesulfonate (CID 163441439) is tert-butyl (3R)-3-[8-bromo-5-(dimethylaminomethylideneamino)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[5-(dimethylaminomethylideneamino)-8-(2-hydroxypropan-2-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;deuterioethane;deuterio(fluoro)methane;methyl 5-(dimethylaminomethylideneamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate;oxolane;bis(7-phenyl-2-[(3R)-piperidin-3-yl]-8-prop-1-en-2-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine);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;2,2,2-trifluoroethyl trifluoromethanesulfonate.
What is the SMILES notation for tert-butyl (3R)-3-[8-bromo-5-(dimethylaminomethylideneamino)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[5-(dimethylaminomethylideneamino)-8-(2-hydroxypropan-2-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;deuterioethane;deuterio(fluoro)methane;methyl 5-(dimethylaminomethylideneamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate;oxolane;bis(7-phenyl-2-[(3R)-piperidin-3-yl]-8-prop-1-en-2-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine);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;2,2,2-trifluoroethyl trifluoromethanesulfonate?
The canonical SMILES for tert-butyl (3R)-3-[8-bromo-5-(dimethylaminomethylideneamino)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[5-(dimethylaminomethylideneamino)-8-(2-hydroxypropan-2-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;deuterioethane;deuterio(fluoro)methane;methyl 5-(dimethylaminomethylideneamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate;oxolane;bis(7-phenyl-2-[(3R)-piperidin-3-yl]-8-prop-1-en-2-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine);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;2,2,2-trifluoroethyl trifluoromethanesulfonate is C1CCOC1.C=C(C)c1c(-c2ccccc2)nc(N)n2nc([C@@H]3CCCN(CC(F)(F)F)C3)nc12.C=C(C)c1c(-c2ccccc2)nc(N)n2nc([C@@H]3CCCNC3)nc12.C=C(C)c1c(-c2ccccc2)nc(N)n2nc([C@@H]3CCCNC3)nc12.CN(C)C=Nc1nc(-c2ccccc2)c(Br)c2nc([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)nn12.CN(C)C=Nc1nc(-c2ccccc2)c(C(C)(C)O)c2nc([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)nn12.COC(=O)c1c(-c2ccccc2)nc(N=CN(C)C)n2nc([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)nc12.O=S(=O)(OCC(F)(F)F)C(F)(F)F.[2H]CC.[2H]CF.
What is the InChIKey of tert-butyl (3R)-3-[8-bromo-5-(dimethylaminomethylideneamino)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[5-(dimethylaminomethylideneamino)-8-(2-hydroxypropan-2-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;deuterioethane;deuterio(fluoro)methane;methyl 5-(dimethylaminomethylideneamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate;oxolane;bis(7-phenyl-2-[(3R)-piperidin-3-yl]-8-prop-1-en-2-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine);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;2,2,2-trifluoroethyl trifluoromethanesulfonate?
The InChIKey is AYWIWYVMKIJRIB-JWHWVLQESA-N. The full InChI is InChI=1S/C27H37N7O3.C26H33N7O4.C24H30BrN7O2.C21H23F3N6.2C19H22N6.C4H8O.C3H2F6O3S.C2H6.CH3F/c1-26(2,3)37-25(35)33-15-11-14-19(16-33)22-30-23-20(27(4,5)36)21(18-12-9-8-10-13-18)29-24(34(23)31-22)28-17-32(6)7;1-26(2,3)37-25(35)32-14-10-13-18(15-32)21-29-22-19(23(34)36-6)20(17-11-8-7-9-12-17)28-24(33(22)30-21)27-16-31(4)5;1-24(2,3)34-23(33)31-13-9-12-17(14-31)20-28-21-18(25)19(16-10-7-6-8-11-16)27-22(32(21)29-20)26-15-30(4)5;1-13(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;2*1-12(2)15-16(13-7-4-3-5-8-13)22-19(20)25-18(15)23-17(24-25)14-9-6-10-21-11-14;1-2-4-5-3-1;4-2(5,6)1-12-13(10,11)3(7,8)9;2*1-2/h8-10,12-13,17,19,36H,11,14-16H2,1-7H3;7-9,11-12,16,18H,10,13-15H2,1-6H3;6-8,10-11,15,17H,9,12-14H2,1-5H3;3-5,7-8,15H,1,6,9-12H2,2H3,(H2,25,26);2*3-5,7-8,14,21H,1,6,9-11H2,2H3,(H2,20,22);1-4H2;1H2;1-2H3;1H3/t19-;18-;17-;15-;2*14-;;;;/m111111..../s1/i;;;;;;;;2*1D.
What are the key properties of tert-butyl (3R)-3-[8-bromo-5-(dimethylaminomethylideneamino)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[5-(dimethylaminomethylideneamino)-8-(2-hydroxypropan-2-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;deuterioethane;deuterio(fluoro)methane;methyl 5-(dimethylaminomethylideneamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate;oxolane;bis(7-phenyl-2-[(3R)-piperidin-3-yl]-8-prop-1-en-2-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine);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;2,2,2-trifluoroethyl trifluoromethanesulfonate?
tert-butyl (3R)-3-[8-bromo-5-(dimethylaminomethylideneamino)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[5-(dimethylaminomethylideneamino)-8-(2-hydroxypropan-2-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;deuterioethane;deuterio(fluoro)methane;methyl 5-(dimethylaminomethylideneamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate;oxolane;bis(7-phenyl-2-[(3R)-piperidin-3-yl]-8-prop-1-en-2-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine);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;2,2,2-trifluoroethyl trifluoromethanesulfonate has a molecular weight of 2999.32 g/mol, XLogP of 26.88, 26 rotatable bonds, 6 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[8-bromo-5-(dimethylaminomethylideneamino)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[5-(dimethylaminomethylideneamino)-8-(2-hydroxypropan-2-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;deuterioethane;deuterio(fluoro)methane;methyl 5-(dimethylaminomethylideneamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate;oxolane;bis(7-phenyl-2-[(3R)-piperidin-3-yl]-8-prop-1-en-2-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine);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;2,2,2-trifluoroethyl trifluoromethanesulfonate is sourced from PubChem (CID 163441439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).