tert-butyl (3R)-3-[8-bromo-5-(dimethylaminomethylideneamino)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;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;bis(methyl 5-(dimethylaminomethylideneamino)-7-phenyl-2-[(3R)-piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate);methyl 5-(dimethylaminomethylideneamino)-7-phenyl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate;2,2,2-trifluoroethyl trifluoromethanesulfonate

C119H144BrF10N35O15S — CID 163639015

About tert-butyl (3R)-3-[8-bromo-5-(dimethylaminomethylideneamino)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;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;bis(methyl 5-(dimethylaminomethylideneamino)-7-phenyl-2-[(3R)-piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate);methyl 5-(dimethylaminomethylideneamino)-7-phenyl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate;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;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;bis(methyl 5-(dimethylaminomethylideneamino)-7-phenyl-2-[(3R)-piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate);methyl 5-(dimethylaminomethylideneamino)-7-phenyl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate;2,2,2-trifluoroethyl trifluoromethanesulfonate (PubChem CID 163639015) has the molecular formula C119H144BrF10N35O15S and a molecular weight of 2607.65 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;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;bis(methyl 5-(dimethylaminomethylideneamino)-7-phenyl-2-[(3R)-piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate);methyl 5-(dimethylaminomethylideneamino)-7-phenyl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate;2,2,2-trifluoroethyl trifluoromethanesulfonate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[8-bromo-5-(dimethylaminomethylideneamino)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;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;bis(methyl 5-(dimethylaminomethylideneamino)-7-phenyl-2-[(3R)-piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate);methyl 5-(dimethylaminomethylideneamino)-7-phenyl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate;2,2,2-trifluoroethyl trifluoromethanesulfonate
• PubChem CID: 163639015
• Molecular Formula: C119H144BrF10N35O15S
• Molecular Weight: 2607.65 g/mol
• Exact Mass: 2605.04
• IUPAC Name: tert-butyl (3R)-3-[8-bromo-5-(dimethylaminomethylideneamino)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;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;bis(methyl 5-(dimethylaminomethylideneamino)-7-phenyl-2-[(3R)-piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate);methyl 5-(dimethylaminomethylideneamino)-7-phenyl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate;2,2,2-trifluoroethyl trifluoromethanesulfonate
• SMILES: CN(C)C=Nc1nc(-c2ccccc2)c(Br)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.COC(=O)c1c(-c2ccccc2)nc(N=CN(C)C)n2nc([C@@H]3CCCN(CC(F)(F)F)C3)nc12.COC(=O)c1c(-c2ccccc2)nc(N=CN(C)C)n2nc([C@@H]3CCCNC3)nc12.COC(=O)c1c(-c2ccccc2)nc(N=CN(C)C)n2nc([C@@H]3CCCNC3)nc12.O=S(=O)(OCC(F)(F)F)C(F)(F)F.[2H]CF
• InChI: InChI=1S/C26H33N7O4.C24H30BrN7O2.C23H26F3N7O2.2C21H25N7O2.C3H2F6O3S.CH3F/c1-26(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;1-31(2)14-27-22-28-18(15-8-5-4-6-9-15)17(21(34)35-3)20-29-19(30-33(20)22)16-10-7-11-32(12-16)13-23(24,25)26;2*1-27(2)13-23-21-24-17(14-8-5-4-6-9-14)16(20(29)30-3)19-25-18(26-28(19)21)15-10-7-11-22-12-15;4-2(5,6)1-12-13(10,11)3(7,8)9;1-2/h7-9,11-12,16,18H,10,13-15H2,1-6H3;6-8,10-11,15,17H,9,12-14H2,1-5H3;4-6,8-9,14,16H,7,10-13H2,1-3H3;2*4-6,8-9,13,15,22H,7,10-12H2,1-3H3;1H2;1H3/t18-;17-;16-;2*15-;;/m11111../s1/i;;;;;;1D
• InChIKey: ICPIDNZRLMJBAF-QWMIAFFASA-N
• XLogP: 18.88
• TPSA: 528.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 43
• Rotatable Bonds: 27
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2607.65
LogP ≤ 5	18.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	43

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'}

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;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;bis(methyl 5-(dimethylaminomethylideneamino)-7-phenyl-2-[(3R)-piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate);methyl 5-(dimethylaminomethylideneamino)-7-phenyl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate;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;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;bis(methyl 5-(dimethylaminomethylideneamino)-7-phenyl-2-[(3R)-piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate);methyl 5-(dimethylaminomethylideneamino)-7-phenyl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate;2,2,2-trifluoroethyl trifluoromethanesulfonate (CID 163639015) is tert-butyl (3R)-3-[8-bromo-5-(dimethylaminomethylideneamino)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate;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;bis(methyl 5-(dimethylaminomethylideneamino)-7-phenyl-2-[(3R)-piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate);methyl 5-(dimethylaminomethylideneamino)-7-phenyl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate;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;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;bis(methyl 5-(dimethylaminomethylideneamino)-7-phenyl-2-[(3R)-piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate);methyl 5-(dimethylaminomethylideneamino)-7-phenyl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate;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;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;bis(methyl 5-(dimethylaminomethylideneamino)-7-phenyl-2-[(3R)-piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate);methyl 5-(dimethylaminomethylideneamino)-7-phenyl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate;2,2,2-trifluoroethyl trifluoromethanesulfonate is CN(C)C=Nc1nc(-c2ccccc2)c(Br)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.COC(=O)c1c(-c2ccccc2)nc(N=CN(C)C)n2nc([C@@H]3CCCN(CC(F)(F)F)C3)nc12.COC(=O)c1c(-c2ccccc2)nc(N=CN(C)C)n2nc([C@@H]3CCCNC3)nc12.COC(=O)c1c(-c2ccccc2)nc(N=CN(C)C)n2nc([C@@H]3CCCNC3)nc12.O=S(=O)(OCC(F)(F)F)C(F)(F)F.[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;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;bis(methyl 5-(dimethylaminomethylideneamino)-7-phenyl-2-[(3R)-piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate);methyl 5-(dimethylaminomethylideneamino)-7-phenyl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate;2,2,2-trifluoroethyl trifluoromethanesulfonate?

The InChIKey is ICPIDNZRLMJBAF-QWMIAFFASA-N. The full InChI is InChI=1S/C26H33N7O4.C24H30BrN7O2.C23H26F3N7O2.2C21H25N7O2.C3H2F6O3S.CH3F/c1-26(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;1-31(2)14-27-22-28-18(15-8-5-4-6-9-15)17(21(34)35-3)20-29-19(30-33(20)22)16-10-7-11-32(12-16)13-23(24,25)26;2*1-27(2)13-23-21-24-17(14-8-5-4-6-9-14)16(20(29)30-3)19-25-18(26-28(19)21)15-10-7-11-22-12-15;4-2(5,6)1-12-13(10,11)3(7,8)9;1-2/h7-9,11-12,16,18H,10,13-15H2,1-6H3;6-8,10-11,15,17H,9,12-14H2,1-5H3;4-6,8-9,14,16H,7,10-13H2,1-3H3;2*4-6,8-9,13,15,22H,7,10-12H2,1-3H3;1H2;1H3/t18-;17-;16-;2*15-;;/m11111../s1/i;;;;;;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;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;bis(methyl 5-(dimethylaminomethylideneamino)-7-phenyl-2-[(3R)-piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate);methyl 5-(dimethylaminomethylideneamino)-7-phenyl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate;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;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;bis(methyl 5-(dimethylaminomethylideneamino)-7-phenyl-2-[(3R)-piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate);methyl 5-(dimethylaminomethylideneamino)-7-phenyl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate;2,2,2-trifluoroethyl trifluoromethanesulfonate has a molecular weight of 2607.65 g/mol, XLogP of 18.88, 27 rotatable bonds, 2 hydrogen bond donors, and 43 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;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;bis(methyl 5-(dimethylaminomethylideneamino)-7-phenyl-2-[(3R)-piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate);methyl 5-(dimethylaminomethylideneamino)-7-phenyl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate;2,2,2-trifluoroethyl trifluoromethanesulfonate is sourced from PubChem (CID 163639015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).