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;N'-[8-(2-hydroxypropan-2-yl)-7-phenyl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-N,N-dimethylmethanimidamide;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

C68H81F9N20O4 — CID 163824534

IUPAC2-[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;N'-[8-(2-hydroxypropan-2-yl)-7-phenyl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-N,N-dimethylmethanimidamide;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
SMILESCC(C)(O)c1c(-c2ccccc2)nc(N)n2nc([C@@H]3CCCN(CC(F)(F)F)C3)nc12.CN(C)C=Nc1nc(-c2ccccc2)c(C(C)(C)O)c2nc([C@@H]3CCCN(CC(F)(F)F)C3)nn12.COC(=O)c1c(-c2ccccc2)nc(N=CN(C)C)n2nc([C@@H]3CCCN(CC(F)(F)F)C3)nc12
InChIInChI=1S/C24H30F3N7O.C23H26F3N7O2.C21H25F3N6O/c1-23(2,35)18-19(16-9-6-5-7-10-16)29-22(28-15-32(3)4)34-21(18)30-20(31-34)17-11-8-12-33(13-17)14-24(25,26)27;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;1-20(2,31)15-16(13-7-4-3-5-8-13)26-19(25)30-18(15)27-17(28-30)14-9-6-10-29(11-14)12-21(22,23)24/h5-7,9-10,15,17,35H,8,11-14H2,1-4H3;4-6,8-9,14,16H,7,10-13H2,1-3H3;3-5,7-8,14,31H,6,9-12H2,1-2H3,(H2,25,26)/t17-;16-;14-/m111/s1
InChIKeyNYHXXXUYEPKVPD-RCGZPDEJSA-N
MW1413.51 g/mol
LogP10.87
Rot. Bonds16

About 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;N'-[8-(2-hydroxypropan-2-yl)-7-phenyl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-N,N-dimethylmethanimidamide;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-[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;N'-[8-(2-hydroxypropan-2-yl)-7-phenyl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-N,N-dimethylmethanimidamide;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 (PubChem CID 163824534) has the molecular formula C68H81F9N20O4 and a molecular weight of 1413.51 g/mol. Its IUPAC name is 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;N'-[8-(2-hydroxypropan-2-yl)-7-phenyl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-N,N-dimethylmethanimidamide;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.

Molecular Properties

Compound Name2-[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;N'-[8-(2-hydroxypropan-2-yl)-7-phenyl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-N,N-dimethylmethanimidamide;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
PubChem CID163824534
Molecular FormulaC68H81F9N20O4
Molecular Weight1413.51 g/mol
Exact Mass1412.66
IUPAC Name2-[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;N'-[8-(2-hydroxypropan-2-yl)-7-phenyl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-N,N-dimethylmethanimidamide;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
SMILESCC(C)(O)c1c(-c2ccccc2)nc(N)n2nc([C@@H]3CCCN(CC(F)(F)F)C3)nc12.CN(C)C=Nc1nc(-c2ccccc2)c(C(C)(C)O)c2nc([C@@H]3CCCN(CC(F)(F)F)C3)nn12.COC(=O)c1c(-c2ccccc2)nc(N=CN(C)C)n2nc([C@@H]3CCCN(CC(F)(F)F)C3)nc12
InChIInChI=1S/C24H30F3N7O.C23H26F3N7O2.C21H25F3N6O/c1-23(2,35)18-19(16-9-6-5-7-10-16)29-22(28-15-32(3)4)34-21(18)30-20(31-34)17-11-8-12-33(13-17)14-24(25,26)27;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;1-20(2,31)15-16(13-7-4-3-5-8-13)26-19(25)30-18(15)27-17(28-30)14-9-6-10-29(11-14)12-21(22,23)24/h5-7,9-10,15,17,35H,8,11-14H2,1-4H3;4-6,8-9,14,16H,7,10-13H2,1-3H3;3-5,7-8,14,31H,6,9-12H2,1-2H3,(H2,25,26)/t17-;16-;14-/m111/s1
InChIKeyNYHXXXUYEPKVPD-RCGZPDEJSA-N
XLogP10.87
TPSA262.94 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001413.51
LogP ≤ 510.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 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;N'-[8-(2-hydroxypropan-2-yl)-7-phenyl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-N,N-dimethylmethanimidamide;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 with MolForge

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Related Compounds

2-[[6-[Bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid;2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carboxylic acid;ethyl 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylate;ethyl 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carboxylate
CID 161348023
2-[[6-[Bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid;2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carboxylic acid;ethyl 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carboxylate;ethyl 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylate
CID 162007290
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
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
2-[4-[6-Acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
CID 160430372
4-[6-Acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate
CID 161897905

Frequently Asked Questions

What is the IUPAC name of 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;N'-[8-(2-hydroxypropan-2-yl)-7-phenyl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-N,N-dimethylmethanimidamide;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?
The IUPAC name of 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;N'-[8-(2-hydroxypropan-2-yl)-7-phenyl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-N,N-dimethylmethanimidamide;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 (CID 163824534) is 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;N'-[8-(2-hydroxypropan-2-yl)-7-phenyl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-N,N-dimethylmethanimidamide;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.
What is the SMILES notation for 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;N'-[8-(2-hydroxypropan-2-yl)-7-phenyl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-N,N-dimethylmethanimidamide;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?
The canonical SMILES for 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;N'-[8-(2-hydroxypropan-2-yl)-7-phenyl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-N,N-dimethylmethanimidamide;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 is CC(C)(O)c1c(-c2ccccc2)nc(N)n2nc([C@@H]3CCCN(CC(F)(F)F)C3)nc12.CN(C)C=Nc1nc(-c2ccccc2)c(C(C)(C)O)c2nc([C@@H]3CCCN(CC(F)(F)F)C3)nn12.COC(=O)c1c(-c2ccccc2)nc(N=CN(C)C)n2nc([C@@H]3CCCN(CC(F)(F)F)C3)nc12.
What is the InChIKey of 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;N'-[8-(2-hydroxypropan-2-yl)-7-phenyl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-N,N-dimethylmethanimidamide;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?
The InChIKey is NYHXXXUYEPKVPD-RCGZPDEJSA-N. The full InChI is InChI=1S/C24H30F3N7O.C23H26F3N7O2.C21H25F3N6O/c1-23(2,35)18-19(16-9-6-5-7-10-16)29-22(28-15-32(3)4)34-21(18)30-20(31-34)17-11-8-12-33(13-17)14-24(25,26)27;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;1-20(2,31)15-16(13-7-4-3-5-8-13)26-19(25)30-18(15)27-17(28-30)14-9-6-10-29(11-14)12-21(22,23)24/h5-7,9-10,15,17,35H,8,11-14H2,1-4H3;4-6,8-9,14,16H,7,10-13H2,1-3H3;3-5,7-8,14,31H,6,9-12H2,1-2H3,(H2,25,26)/t17-;16-;14-/m111/s1.
What are the key properties of 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;N'-[8-(2-hydroxypropan-2-yl)-7-phenyl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-N,N-dimethylmethanimidamide;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-[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;N'-[8-(2-hydroxypropan-2-yl)-7-phenyl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-N,N-dimethylmethanimidamide;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 has a molecular weight of 1413.51 g/mol, XLogP of 10.87, 16 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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;N'-[8-(2-hydroxypropan-2-yl)-7-phenyl-2-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-N,N-dimethylmethanimidamide;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 is sourced from PubChem (CID 163824534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).