3-[2-amino-6-[1-[(6-tert-butyl-2-pyridinyl)methyl]-5-(hydroxymethyl)triazol-4-yl]pyrimidin-4-yl]benzonitrile;3-[2-amino-6-[1-[(6-tert-butyl-2-pyridinyl)methyl]-5-methyltriazol-4-yl]pyrimidin-4-yl]benzonitrile;3-(2-amino-6-chloropyrimidin-4-yl)benzonitrile;3-[2-amino-6-(3-hydroxyprop-1-ynyl)pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-tert-butylpyridine;prop-2-yn-1-ol

C86H83ClN28O3 — CID 162190560

IUPAC3-[2-amino-6-[1-[(6-tert-butyl-2-pyridinyl)methyl]-5-(hydroxymethyl)triazol-4-yl]pyrimidin-4-yl]benzonitrile;3-[2-amino-6-[1-[(6-tert-butyl-2-pyridinyl)methyl]-5-methyltriazol-4-yl]pyrimidin-4-yl]benzonitrile;3-(2-amino-6-chloropyrimidin-4-yl)benzonitrile;3-[2-amino-6-(3-hydroxyprop-1-ynyl)pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-tert-butylpyridine;prop-2-yn-1-ol
SMILESC#CCO.CC(C)(C)c1cccc(CN=[N+]=[N-])n1.CC(C)(C)c1cccc(Cn2nnc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)c2CO)n1.Cc1c(-c2cc(-c3cccc(C#N)c3)nc(N)n2)nnn1Cc1cccc(C(C)(C)C)n1.N#Cc1cccc(-c2cc(C#CCO)nc(N)n2)c1.N#Cc1cccc(-c2cc(Cl)nc(N)n2)c1
InChIInChI=1S/C24H24N8O.C24H24N8.C14H10N4O.C11H7ClN4.C10H14N4.C3H4O/c1-24(2,3)21-9-5-8-17(27-21)13-32-20(14-33)22(30-31-32)19-11-18(28-23(26)29-19)16-7-4-6-15(10-16)12-25;1-15-22(30-31-32(15)14-18-9-6-10-21(27-18)24(2,3)4)20-12-19(28-23(26)29-20)17-8-5-7-16(11-17)13-25;15-9-10-3-1-4-11(7-10)13-8-12(5-2-6-19)17-14(16)18-13;12-10-5-9(15-11(14)16-10)8-3-1-2-7(4-8)6-13;1-10(2,3)9-6-4-5-8(13-9)7-12-14-11;1-2-3-4/h4-11,33H,13-14H2,1-3H3,(H2,26,28,29);5-12H,14H2,1-4H3,(H2,26,28,29);1,3-4,7-8,19H,6H2,(H2,16,17,18);1-5H,(H2,14,15,16);4-6H,7H2,1-3H3;1,4H,3H2
InChIKeyZQFZQIVVGMHESY-UHFFFAOYSA-N
MW1592.26 g/mol
LogP12.99
Rot. Bonds13

About 3-[2-amino-6-[1-[(6-tert-butyl-2-pyridinyl)methyl]-5-(hydroxymethyl)triazol-4-yl]pyrimidin-4-yl]benzonitrile;3-[2-amino-6-[1-[(6-tert-butyl-2-pyridinyl)methyl]-5-methyltriazol-4-yl]pyrimidin-4-yl]benzonitrile;3-(2-amino-6-chloropyrimidin-4-yl)benzonitrile;3-[2-amino-6-(3-hydroxyprop-1-ynyl)pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-tert-butylpyridine;prop-2-yn-1-ol

3-[2-amino-6-[1-[(6-tert-butyl-2-pyridinyl)methyl]-5-(hydroxymethyl)triazol-4-yl]pyrimidin-4-yl]benzonitrile;3-[2-amino-6-[1-[(6-tert-butyl-2-pyridinyl)methyl]-5-methyltriazol-4-yl]pyrimidin-4-yl]benzonitrile;3-(2-amino-6-chloropyrimidin-4-yl)benzonitrile;3-[2-amino-6-(3-hydroxyprop-1-ynyl)pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-tert-butylpyridine;prop-2-yn-1-ol (PubChem CID 162190560) has the molecular formula C86H83ClN28O3 and a molecular weight of 1592.26 g/mol. Its IUPAC name is 3-[2-amino-6-[1-[(6-tert-butyl-2-pyridinyl)methyl]-5-(hydroxymethyl)triazol-4-yl]pyrimidin-4-yl]benzonitrile;3-[2-amino-6-[1-[(6-tert-butyl-2-pyridinyl)methyl]-5-methyltriazol-4-yl]pyrimidin-4-yl]benzonitrile;3-(2-amino-6-chloropyrimidin-4-yl)benzonitrile;3-[2-amino-6-(3-hydroxyprop-1-ynyl)pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-tert-butylpyridine;prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-amino-6-[1-[(6-tert-butyl-2-pyridinyl)methyl]-5-(hydroxymethyl)triazol-4-yl]pyrimidin-4-yl]benzonitrile;3-[2-amino-6-[1-[(6-tert-butyl-2-pyridinyl)methyl]-5-methyltriazol-4-yl]pyrimidin-4-yl]benzonitrile;3-(2-amino-6-chloropyrimidin-4-yl)benzonitrile;3-[2-amino-6-(3-hydroxyprop-1-ynyl)pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-tert-butylpyridine;prop-2-yn-1-ol
PubChem CID162190560
Molecular FormulaC86H83ClN28O3
Molecular Weight1592.26 g/mol
Exact Mass1590.69
IUPAC Name3-[2-amino-6-[1-[(6-tert-butyl-2-pyridinyl)methyl]-5-(hydroxymethyl)triazol-4-yl]pyrimidin-4-yl]benzonitrile;3-[2-amino-6-[1-[(6-tert-butyl-2-pyridinyl)methyl]-5-methyltriazol-4-yl]pyrimidin-4-yl]benzonitrile;3-(2-amino-6-chloropyrimidin-4-yl)benzonitrile;3-[2-amino-6-(3-hydroxyprop-1-ynyl)pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-tert-butylpyridine;prop-2-yn-1-ol
SMILESC#CCO.CC(C)(C)c1cccc(CN=[N+]=[N-])n1.CC(C)(C)c1cccc(Cn2nnc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)c2CO)n1.Cc1c(-c2cc(-c3cccc(C#N)c3)nc(N)n2)nnn1Cc1cccc(C(C)(C)C)n1.N#Cc1cccc(-c2cc(C#CCO)nc(N)n2)c1.N#Cc1cccc(-c2cc(Cl)nc(N)n2)c1
InChIInChI=1S/C24H24N8O.C24H24N8.C14H10N4O.C11H7ClN4.C10H14N4.C3H4O/c1-24(2,3)21-9-5-8-17(27-21)13-32-20(14-33)22(30-31-32)19-11-18(28-23(26)29-19)16-7-4-6-15(10-16)12-25;1-15-22(30-31-32(15)14-18-9-6-10-21(27-18)24(2,3)4)20-12-19(28-23(26)29-20)17-8-5-7-16(11-17)13-25;15-9-10-3-1-4-11(7-10)13-8-12(5-2-6-19)17-14(16)18-13;12-10-5-9(15-11(14)16-10)8-3-1-2-7(4-8)6-13;1-10(2,3)9-6-4-5-8(13-9)7-12-14-11;1-2-3-4/h4-11,33H,13-14H2,1-3H3,(H2,26,28,29);5-12H,14H2,1-4H3,(H2,26,28,29);1,3-4,7-8,19H,6H2,(H2,16,17,18);1-5H,(H2,14,15,16);4-6H,7H2,1-3H3;1,4H,3H2
InChIKeyZQFZQIVVGMHESY-UHFFFAOYSA-N
XLogP12.99
TPSA511.90 Ų
H-Bond Donors7
H-Bond Acceptors29
Rotatable Bonds13
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001592.26
LogP ≤ 512.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[2-amino-6-[1-[(6-tert-butyl-2-pyridinyl)methyl]-5-(hydroxymethyl)triazol-4-yl]pyrimidin-4-yl]benzonitrile;3-[2-amino-6-[1-[(6-tert-butyl-2-pyridinyl)methyl]-5-methyltriazol-4-yl]pyrimidin-4-yl]benzonitrile;3-(2-amino-6-chloropyrimidin-4-yl)benzonitrile;3-[2-amino-6-(3-hydroxyprop-1-ynyl)pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-tert-butylpyridine;prop-2-yn-1-ol with MolForge

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

Launch Full Analysis

Related Compounds

3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135242275
(2S)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;2-(azidomethyl)-6-[(2R)-2-methylpyrrolidin-1-yl]pyridine;(6-bromo-2-pyridinyl)methoxy-tert-butyl-dimethylsilane;tris(carbon dioxide);methyl (2S)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate;(2R)-2-methylpyrrolidine;[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methanol
CID 158294382
3-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-ethylpentanoic acid
CID 135255914
sodium;3-(2-amino-6-ethynylpyrimidin-4-yl)-2-methoxybenzonitrile;3-[2-amino-6-[1-[[6-(2-methylbutan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile;2-(azidomethyl)-6-[(E)-2-methylhex-3-en-2-yl]pyridine;(6-bromo-2-pyridinyl)methanol;(6-bromo-2-pyridinyl)methoxy-tert-butyl-dimethylsilane;tert-butyl-[(6-tert-butyl-2-pyridinyl)methoxy]-dimethylsilane;tert-butyl-dimethyl-[[6-[(E)-2-methylhex-3-en-2-yl]-2-pyridinyl]methoxy]silane;2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-2-methylpropanal;2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-2-methylpropan-1-ol;pentakis(carbon dioxide);ethyl 2-[ethoxy(methyl)phosphoryl]acetate;hydride;[6-[(E)-2-methylhex-3-en-2-yl]-2-pyridinyl]methanol
CID 158204992
3-[2-amino-6-[1-[[6-(3-methylbutan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135272752
3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-(cyclopropylamino)pyrimidin-4-yl]benzonitrile
CID 135272942
methyl 6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate
CID 135255894
3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-5-chlorobenzonitrile
CID 135272726
3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]benzonitrile;carbon dioxide
CID 161400519
N-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]methanesulfinamide
CID 142404236
3-[2-amino-6-[1-[[6-[(1S)-1-piperidin-1-ylethyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;carbon dioxide
CID 159775376
3-[2-amino-6-[1-[(2-aminophenyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135256363

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-[1-[(6-tert-butyl-2-pyridinyl)methyl]-5-(hydroxymethyl)triazol-4-yl]pyrimidin-4-yl]benzonitrile;3-[2-amino-6-[1-[(6-tert-butyl-2-pyridinyl)methyl]-5-methyltriazol-4-yl]pyrimidin-4-yl]benzonitrile;3-(2-amino-6-chloropyrimidin-4-yl)benzonitrile;3-[2-amino-6-(3-hydroxyprop-1-ynyl)pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-tert-butylpyridine;prop-2-yn-1-ol?
The IUPAC name of 3-[2-amino-6-[1-[(6-tert-butyl-2-pyridinyl)methyl]-5-(hydroxymethyl)triazol-4-yl]pyrimidin-4-yl]benzonitrile;3-[2-amino-6-[1-[(6-tert-butyl-2-pyridinyl)methyl]-5-methyltriazol-4-yl]pyrimidin-4-yl]benzonitrile;3-(2-amino-6-chloropyrimidin-4-yl)benzonitrile;3-[2-amino-6-(3-hydroxyprop-1-ynyl)pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-tert-butylpyridine;prop-2-yn-1-ol (CID 162190560) is 3-[2-amino-6-[1-[(6-tert-butyl-2-pyridinyl)methyl]-5-(hydroxymethyl)triazol-4-yl]pyrimidin-4-yl]benzonitrile;3-[2-amino-6-[1-[(6-tert-butyl-2-pyridinyl)methyl]-5-methyltriazol-4-yl]pyrimidin-4-yl]benzonitrile;3-(2-amino-6-chloropyrimidin-4-yl)benzonitrile;3-[2-amino-6-(3-hydroxyprop-1-ynyl)pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-tert-butylpyridine;prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-amino-6-[1-[(6-tert-butyl-2-pyridinyl)methyl]-5-(hydroxymethyl)triazol-4-yl]pyrimidin-4-yl]benzonitrile;3-[2-amino-6-[1-[(6-tert-butyl-2-pyridinyl)methyl]-5-methyltriazol-4-yl]pyrimidin-4-yl]benzonitrile;3-(2-amino-6-chloropyrimidin-4-yl)benzonitrile;3-[2-amino-6-(3-hydroxyprop-1-ynyl)pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-tert-butylpyridine;prop-2-yn-1-ol?
The canonical SMILES for 3-[2-amino-6-[1-[(6-tert-butyl-2-pyridinyl)methyl]-5-(hydroxymethyl)triazol-4-yl]pyrimidin-4-yl]benzonitrile;3-[2-amino-6-[1-[(6-tert-butyl-2-pyridinyl)methyl]-5-methyltriazol-4-yl]pyrimidin-4-yl]benzonitrile;3-(2-amino-6-chloropyrimidin-4-yl)benzonitrile;3-[2-amino-6-(3-hydroxyprop-1-ynyl)pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-tert-butylpyridine;prop-2-yn-1-ol is C#CCO.CC(C)(C)c1cccc(CN=[N+]=[N-])n1.CC(C)(C)c1cccc(Cn2nnc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)c2CO)n1.Cc1c(-c2cc(-c3cccc(C#N)c3)nc(N)n2)nnn1Cc1cccc(C(C)(C)C)n1.N#Cc1cccc(-c2cc(C#CCO)nc(N)n2)c1.N#Cc1cccc(-c2cc(Cl)nc(N)n2)c1.
What is the InChIKey of 3-[2-amino-6-[1-[(6-tert-butyl-2-pyridinyl)methyl]-5-(hydroxymethyl)triazol-4-yl]pyrimidin-4-yl]benzonitrile;3-[2-amino-6-[1-[(6-tert-butyl-2-pyridinyl)methyl]-5-methyltriazol-4-yl]pyrimidin-4-yl]benzonitrile;3-(2-amino-6-chloropyrimidin-4-yl)benzonitrile;3-[2-amino-6-(3-hydroxyprop-1-ynyl)pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-tert-butylpyridine;prop-2-yn-1-ol?
The InChIKey is ZQFZQIVVGMHESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O.C24H24N8.C14H10N4O.C11H7ClN4.C10H14N4.C3H4O/c1-24(2,3)21-9-5-8-17(27-21)13-32-20(14-33)22(30-31-32)19-11-18(28-23(26)29-19)16-7-4-6-15(10-16)12-25;1-15-22(30-31-32(15)14-18-9-6-10-21(27-18)24(2,3)4)20-12-19(28-23(26)29-20)17-8-5-7-16(11-17)13-25;15-9-10-3-1-4-11(7-10)13-8-12(5-2-6-19)17-14(16)18-13;12-10-5-9(15-11(14)16-10)8-3-1-2-7(4-8)6-13;1-10(2,3)9-6-4-5-8(13-9)7-12-14-11;1-2-3-4/h4-11,33H,13-14H2,1-3H3,(H2,26,28,29);5-12H,14H2,1-4H3,(H2,26,28,29);1,3-4,7-8,19H,6H2,(H2,16,17,18);1-5H,(H2,14,15,16);4-6H,7H2,1-3H3;1,4H,3H2.
What are the key properties of 3-[2-amino-6-[1-[(6-tert-butyl-2-pyridinyl)methyl]-5-(hydroxymethyl)triazol-4-yl]pyrimidin-4-yl]benzonitrile;3-[2-amino-6-[1-[(6-tert-butyl-2-pyridinyl)methyl]-5-methyltriazol-4-yl]pyrimidin-4-yl]benzonitrile;3-(2-amino-6-chloropyrimidin-4-yl)benzonitrile;3-[2-amino-6-(3-hydroxyprop-1-ynyl)pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-tert-butylpyridine;prop-2-yn-1-ol?
3-[2-amino-6-[1-[(6-tert-butyl-2-pyridinyl)methyl]-5-(hydroxymethyl)triazol-4-yl]pyrimidin-4-yl]benzonitrile;3-[2-amino-6-[1-[(6-tert-butyl-2-pyridinyl)methyl]-5-methyltriazol-4-yl]pyrimidin-4-yl]benzonitrile;3-(2-amino-6-chloropyrimidin-4-yl)benzonitrile;3-[2-amino-6-(3-hydroxyprop-1-ynyl)pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-tert-butylpyridine;prop-2-yn-1-ol has a molecular weight of 1592.26 g/mol, XLogP of 12.99, 13 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-[1-[(6-tert-butyl-2-pyridinyl)methyl]-5-(hydroxymethyl)triazol-4-yl]pyrimidin-4-yl]benzonitrile;3-[2-amino-6-[1-[(6-tert-butyl-2-pyridinyl)methyl]-5-methyltriazol-4-yl]pyrimidin-4-yl]benzonitrile;3-(2-amino-6-chloropyrimidin-4-yl)benzonitrile;3-[2-amino-6-(3-hydroxyprop-1-ynyl)pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-tert-butylpyridine;prop-2-yn-1-ol is sourced from PubChem (CID 162190560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).