3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-propan-2-ylpyridine;1-[6-(hydroxymethyl)-2-pyridinyl]ethanol;(6-propan-2-yl-2-pyridinyl)methanol

C61H64N18O3 — CID 158024557

IUPAC3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-propan-2-ylpyridine;1-[6-(hydroxymethyl)-2-pyridinyl]ethanol;(6-propan-2-yl-2-pyridinyl)methanol
SMILESC#Cc1cc(-c2cccc(C#N)c2)nc(N)n1.CC(C)c1cccc(CN=[N+]=[N-])n1.CC(C)c1cccc(CO)n1.CC(C)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)n1.CC(O)c1cccc(CO)n1
InChIInChI=1S/C22H20N8.C13H8N4.C9H12N4.C9H13NO.C8H11NO2/c1-14(2)18-8-4-7-17(25-18)12-30-13-21(28-29-30)20-10-19(26-22(24)27-20)16-6-3-5-15(9-16)11-23;1-2-11-7-12(17-13(15)16-11)10-5-3-4-9(6-10)8-14;1-7(2)9-5-3-4-8(12-9)6-11-13-10;1-7(2)9-5-3-4-8(6-11)10-9;1-6(11)8-4-2-3-7(5-10)9-8/h3-10,13-14H,12H2,1-2H3,(H2,24,26,27);1,3-7H,(H2,15,16,17);3-5,7H,6H2,1-2H3;3-5,7,11H,6H2,1-2H3;2-4,6,10-11H,5H2,1H3
InChIKeyFGLJSEFIJLEOJN-UHFFFAOYSA-N
MW1097.31 g/mol
LogP10.34
Rot. Bonds13

About 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-propan-2-ylpyridine;1-[6-(hydroxymethyl)-2-pyridinyl]ethanol;(6-propan-2-yl-2-pyridinyl)methanol

3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-propan-2-ylpyridine;1-[6-(hydroxymethyl)-2-pyridinyl]ethanol;(6-propan-2-yl-2-pyridinyl)methanol (PubChem CID 158024557) has the molecular formula C61H64N18O3 and a molecular weight of 1097.31 g/mol. Its IUPAC name is 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-propan-2-ylpyridine;1-[6-(hydroxymethyl)-2-pyridinyl]ethanol;(6-propan-2-yl-2-pyridinyl)methanol.

Molecular Properties

Compound Name3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-propan-2-ylpyridine;1-[6-(hydroxymethyl)-2-pyridinyl]ethanol;(6-propan-2-yl-2-pyridinyl)methanol
PubChem CID158024557
Molecular FormulaC61H64N18O3
Molecular Weight1097.31 g/mol
Exact Mass1096.54
IUPAC Name3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-propan-2-ylpyridine;1-[6-(hydroxymethyl)-2-pyridinyl]ethanol;(6-propan-2-yl-2-pyridinyl)methanol
SMILESC#Cc1cc(-c2cccc(C#N)c2)nc(N)n1.CC(C)c1cccc(CN=[N+]=[N-])n1.CC(C)c1cccc(CO)n1.CC(C)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)n1.CC(O)c1cccc(CO)n1
InChIInChI=1S/C22H20N8.C13H8N4.C9H12N4.C9H13NO.C8H11NO2/c1-14(2)18-8-4-7-17(25-18)12-30-13-21(28-29-30)20-10-19(26-22(24)27-20)16-6-3-5-15(9-16)11-23;1-2-11-7-12(17-13(15)16-11)10-5-3-4-9(6-10)8-14;1-7(2)9-5-3-4-8(12-9)6-11-13-10;1-7(2)9-5-3-4-8(6-11)10-9;1-6(11)8-4-2-3-7(5-10)9-8/h3-10,13-14H,12H2,1-2H3,(H2,24,26,27);1,3-7H,(H2,15,16,17);3-5,7H,6H2,1-2H3;3-5,7,11H,6H2,1-2H3;2-4,6,10-11H,5H2,1H3
InChIKeyFGLJSEFIJLEOJN-UHFFFAOYSA-N
XLogP10.34
TPSA342.90 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.31
LogP ≤ 510.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-propan-2-ylpyridine;1-[6-(hydroxymethyl)-2-pyridinyl]ethanol;(6-propan-2-yl-2-pyridinyl)methanol?
The IUPAC name of 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-propan-2-ylpyridine;1-[6-(hydroxymethyl)-2-pyridinyl]ethanol;(6-propan-2-yl-2-pyridinyl)methanol (CID 158024557) is 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-propan-2-ylpyridine;1-[6-(hydroxymethyl)-2-pyridinyl]ethanol;(6-propan-2-yl-2-pyridinyl)methanol.
What is the SMILES notation for 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-propan-2-ylpyridine;1-[6-(hydroxymethyl)-2-pyridinyl]ethanol;(6-propan-2-yl-2-pyridinyl)methanol?
The canonical SMILES for 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-propan-2-ylpyridine;1-[6-(hydroxymethyl)-2-pyridinyl]ethanol;(6-propan-2-yl-2-pyridinyl)methanol is C#Cc1cc(-c2cccc(C#N)c2)nc(N)n1.CC(C)c1cccc(CN=[N+]=[N-])n1.CC(C)c1cccc(CO)n1.CC(C)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)n1.CC(O)c1cccc(CO)n1.
What is the InChIKey of 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-propan-2-ylpyridine;1-[6-(hydroxymethyl)-2-pyridinyl]ethanol;(6-propan-2-yl-2-pyridinyl)methanol?
The InChIKey is FGLJSEFIJLEOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8.C13H8N4.C9H12N4.C9H13NO.C8H11NO2/c1-14(2)18-8-4-7-17(25-18)12-30-13-21(28-29-30)20-10-19(26-22(24)27-20)16-6-3-5-15(9-16)11-23;1-2-11-7-12(17-13(15)16-11)10-5-3-4-9(6-10)8-14;1-7(2)9-5-3-4-8(12-9)6-11-13-10;1-7(2)9-5-3-4-8(6-11)10-9;1-6(11)8-4-2-3-7(5-10)9-8/h3-10,13-14H,12H2,1-2H3,(H2,24,26,27);1,3-7H,(H2,15,16,17);3-5,7H,6H2,1-2H3;3-5,7,11H,6H2,1-2H3;2-4,6,10-11H,5H2,1H3.
What are the key properties of 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-propan-2-ylpyridine;1-[6-(hydroxymethyl)-2-pyridinyl]ethanol;(6-propan-2-yl-2-pyridinyl)methanol?
3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-propan-2-ylpyridine;1-[6-(hydroxymethyl)-2-pyridinyl]ethanol;(6-propan-2-yl-2-pyridinyl)methanol has a molecular weight of 1097.31 g/mol, XLogP of 10.34, 13 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-propan-2-ylpyridine;1-[6-(hydroxymethyl)-2-pyridinyl]ethanol;(6-propan-2-yl-2-pyridinyl)methanol is sourced from PubChem (CID 158024557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).