3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(1-methylcyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-(1-ethylcyclobutyl)pyridine;2-bromo-6-methylpyridine;pentakis(carbon dioxide);2-cyclobutylidenepropanenitrile;2-(1-ethylcyclobutyl)-6-methylpyridine;[6-(1-ethylcyclobutyl)-2-pyridinyl]methanol;2-[1-(6-methyl-2-pyridinyl)cyclobutyl]propanenitrile

C104H111BrN22O11 — CID 157162242

IUPAC3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(1-methylcyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-(1-ethylcyclobutyl)pyridine;2-bromo-6-methylpyridine;pentakis(carbon dioxide);2-cyclobutylidenepropanenitrile;2-(1-ethylcyclobutyl)-6-methylpyridine;[6-(1-ethylcyclobutyl)-2-pyridinyl]methanol;2-[1-(6-methyl-2-pyridinyl)cyclobutyl]propanenitrile
SMILESC#Cc1cc(-c2cccc(C#N)c2)nc(N)n1.CC(C#N)=C1CCC1.CC1(c2cccc(Cn3cc(-c4cc(-c5cccc(C#N)c5)nc(N)n4)nn3)n2)CCC1.CCC1(c2cccc(C)n2)CCC1.CCC1(c2cccc(CN=[N+]=[N-])n2)CCC1.CCC1(c2cccc(CO)n2)CCC1.Cc1cccc(Br)n1.Cc1cccc(C2(C(C)C#N)CCC2)n1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C24H22N8.C13H8N4.C13H16N2.C12H16N4.C12H17NO.C12H17N.C7H9N.C6H6BrN.5CO2/c1-24(9-4-10-24)22-8-3-7-18(27-22)14-32-15-21(30-31-32)20-12-19(28-23(26)29-20)17-6-2-5-16(11-17)13-25;1-2-11-7-12(17-13(15)16-11)10-5-3-4-9(6-10)8-14;1-10(9-14)13(7-4-8-13)12-6-3-5-11(2)15-12;1-2-12(7-4-8-12)11-6-3-5-10(15-11)9-14-16-13;1-2-12(7-4-8-12)11-6-3-5-10(9-14)13-11;1-3-12(8-5-9-12)11-7-4-6-10(2)13-11;1-6(5-8)7-3-2-4-7;1-5-3-2-4-6(7)8-5;5*2-1-3/h2-3,5-8,11-12,15H,4,9-10,14H2,1H3,(H2,26,28,29);1,3-7H,(H2,15,16,17);3,5-6,10H,4,7-8H2,1-2H3;3,5-6H,2,4,7-9H2,1H3;3,5-6,14H,2,4,7-9H2,1H3;4,6-7H,3,5,8-9H2,1-2H3;2-4H2,1H3;2-4H,1H3;;;;;
InChIKeyAMMYCUILBXSTRG-UHFFFAOYSA-N
MW1925.08 g/mol
LogP18.89
Rot. Bonds17

About 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(1-methylcyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-(1-ethylcyclobutyl)pyridine;2-bromo-6-methylpyridine;pentakis(carbon dioxide);2-cyclobutylidenepropanenitrile;2-(1-ethylcyclobutyl)-6-methylpyridine;[6-(1-ethylcyclobutyl)-2-pyridinyl]methanol;2-[1-(6-methyl-2-pyridinyl)cyclobutyl]propanenitrile

3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(1-methylcyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-(1-ethylcyclobutyl)pyridine;2-bromo-6-methylpyridine;pentakis(carbon dioxide);2-cyclobutylidenepropanenitrile;2-(1-ethylcyclobutyl)-6-methylpyridine;[6-(1-ethylcyclobutyl)-2-pyridinyl]methanol;2-[1-(6-methyl-2-pyridinyl)cyclobutyl]propanenitrile (PubChem CID 157162242) has the molecular formula C104H111BrN22O11 and a molecular weight of 1925.08 g/mol. Its IUPAC name is 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(1-methylcyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-(1-ethylcyclobutyl)pyridine;2-bromo-6-methylpyridine;pentakis(carbon dioxide);2-cyclobutylidenepropanenitrile;2-(1-ethylcyclobutyl)-6-methylpyridine;[6-(1-ethylcyclobutyl)-2-pyridinyl]methanol;2-[1-(6-methyl-2-pyridinyl)cyclobutyl]propanenitrile.

Molecular Properties

Compound Name3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(1-methylcyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-(1-ethylcyclobutyl)pyridine;2-bromo-6-methylpyridine;pentakis(carbon dioxide);2-cyclobutylidenepropanenitrile;2-(1-ethylcyclobutyl)-6-methylpyridine;[6-(1-ethylcyclobutyl)-2-pyridinyl]methanol;2-[1-(6-methyl-2-pyridinyl)cyclobutyl]propanenitrile
PubChem CID157162242
Molecular FormulaC104H111BrN22O11
Molecular Weight1925.08 g/mol
Exact Mass1922.80
IUPAC Name3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(1-methylcyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-(1-ethylcyclobutyl)pyridine;2-bromo-6-methylpyridine;pentakis(carbon dioxide);2-cyclobutylidenepropanenitrile;2-(1-ethylcyclobutyl)-6-methylpyridine;[6-(1-ethylcyclobutyl)-2-pyridinyl]methanol;2-[1-(6-methyl-2-pyridinyl)cyclobutyl]propanenitrile
SMILESC#Cc1cc(-c2cccc(C#N)c2)nc(N)n1.CC(C#N)=C1CCC1.CC1(c2cccc(Cn3cc(-c4cc(-c5cccc(C#N)c5)nc(N)n4)nn3)n2)CCC1.CCC1(c2cccc(C)n2)CCC1.CCC1(c2cccc(CN=[N+]=[N-])n2)CCC1.CCC1(c2cccc(CO)n2)CCC1.Cc1cccc(Br)n1.Cc1cccc(C2(C(C)C#N)CCC2)n1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C24H22N8.C13H8N4.C13H16N2.C12H16N4.C12H17NO.C12H17N.C7H9N.C6H6BrN.5CO2/c1-24(9-4-10-24)22-8-3-7-18(27-22)14-32-15-21(30-31-32)20-12-19(28-23(26)29-20)17-6-2-5-16(11-17)13-25;1-2-11-7-12(17-13(15)16-11)10-5-3-4-9(6-10)8-14;1-10(9-14)13(7-4-8-13)12-6-3-5-11(2)15-12;1-2-12(7-4-8-12)11-6-3-5-10(15-11)9-14-16-13;1-2-12(7-4-8-12)11-6-3-5-10(9-14)13-11;1-3-12(8-5-9-12)11-7-4-6-10(2)13-11;1-6(5-8)7-3-2-4-7;1-5-3-2-4-6(7)8-5;5*2-1-3/h2-3,5-8,11-12,15H,4,9-10,14H2,1H3,(H2,26,28,29);1,3-7H,(H2,15,16,17);3,5-6,10H,4,7-8H2,1-2H3;3,5-6H,2,4,7-9H2,1H3;3,5-6,14H,2,4,7-9H2,1H3;4,6-7H,3,5,8-9H2,1-2H3;2-4H2,1H3;2-4H,1H3;;;;;
InChIKeyAMMYCUILBXSTRG-UHFFFAOYSA-N
XLogP18.89
TPSA546.50 Ų
H-Bond Donors3
H-Bond Acceptors31
Rotatable Bonds17
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001925.08
LogP ≤ 518.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(1-methylcyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-(1-ethylcyclobutyl)pyridine;2-bromo-6-methylpyridine;pentakis(carbon dioxide);2-cyclobutylidenepropanenitrile;2-(1-ethylcyclobutyl)-6-methylpyridine;[6-(1-ethylcyclobutyl)-2-pyridinyl]methanol;2-[1-(6-methyl-2-pyridinyl)cyclobutyl]propanenitrile with MolForge

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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-(1-methylcyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-(1-ethylcyclobutyl)pyridine;2-bromo-6-methylpyridine;pentakis(carbon dioxide);2-cyclobutylidenepropanenitrile;2-(1-ethylcyclobutyl)-6-methylpyridine;[6-(1-ethylcyclobutyl)-2-pyridinyl]methanol;2-[1-(6-methyl-2-pyridinyl)cyclobutyl]propanenitrile?
The IUPAC name of 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(1-methylcyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-(1-ethylcyclobutyl)pyridine;2-bromo-6-methylpyridine;pentakis(carbon dioxide);2-cyclobutylidenepropanenitrile;2-(1-ethylcyclobutyl)-6-methylpyridine;[6-(1-ethylcyclobutyl)-2-pyridinyl]methanol;2-[1-(6-methyl-2-pyridinyl)cyclobutyl]propanenitrile (CID 157162242) is 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(1-methylcyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-(1-ethylcyclobutyl)pyridine;2-bromo-6-methylpyridine;pentakis(carbon dioxide);2-cyclobutylidenepropanenitrile;2-(1-ethylcyclobutyl)-6-methylpyridine;[6-(1-ethylcyclobutyl)-2-pyridinyl]methanol;2-[1-(6-methyl-2-pyridinyl)cyclobutyl]propanenitrile.
What is the SMILES notation for 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(1-methylcyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-(1-ethylcyclobutyl)pyridine;2-bromo-6-methylpyridine;pentakis(carbon dioxide);2-cyclobutylidenepropanenitrile;2-(1-ethylcyclobutyl)-6-methylpyridine;[6-(1-ethylcyclobutyl)-2-pyridinyl]methanol;2-[1-(6-methyl-2-pyridinyl)cyclobutyl]propanenitrile?
The canonical SMILES for 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(1-methylcyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-(1-ethylcyclobutyl)pyridine;2-bromo-6-methylpyridine;pentakis(carbon dioxide);2-cyclobutylidenepropanenitrile;2-(1-ethylcyclobutyl)-6-methylpyridine;[6-(1-ethylcyclobutyl)-2-pyridinyl]methanol;2-[1-(6-methyl-2-pyridinyl)cyclobutyl]propanenitrile is C#Cc1cc(-c2cccc(C#N)c2)nc(N)n1.CC(C#N)=C1CCC1.CC1(c2cccc(Cn3cc(-c4cc(-c5cccc(C#N)c5)nc(N)n4)nn3)n2)CCC1.CCC1(c2cccc(C)n2)CCC1.CCC1(c2cccc(CN=[N+]=[N-])n2)CCC1.CCC1(c2cccc(CO)n2)CCC1.Cc1cccc(Br)n1.Cc1cccc(C2(C(C)C#N)CCC2)n1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(1-methylcyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-(1-ethylcyclobutyl)pyridine;2-bromo-6-methylpyridine;pentakis(carbon dioxide);2-cyclobutylidenepropanenitrile;2-(1-ethylcyclobutyl)-6-methylpyridine;[6-(1-ethylcyclobutyl)-2-pyridinyl]methanol;2-[1-(6-methyl-2-pyridinyl)cyclobutyl]propanenitrile?
The InChIKey is AMMYCUILBXSTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8.C13H8N4.C13H16N2.C12H16N4.C12H17NO.C12H17N.C7H9N.C6H6BrN.5CO2/c1-24(9-4-10-24)22-8-3-7-18(27-22)14-32-15-21(30-31-32)20-12-19(28-23(26)29-20)17-6-2-5-16(11-17)13-25;1-2-11-7-12(17-13(15)16-11)10-5-3-4-9(6-10)8-14;1-10(9-14)13(7-4-8-13)12-6-3-5-11(2)15-12;1-2-12(7-4-8-12)11-6-3-5-10(15-11)9-14-16-13;1-2-12(7-4-8-12)11-6-3-5-10(9-14)13-11;1-3-12(8-5-9-12)11-7-4-6-10(2)13-11;1-6(5-8)7-3-2-4-7;1-5-3-2-4-6(7)8-5;5*2-1-3/h2-3,5-8,11-12,15H,4,9-10,14H2,1H3,(H2,26,28,29);1,3-7H,(H2,15,16,17);3,5-6,10H,4,7-8H2,1-2H3;3,5-6H,2,4,7-9H2,1H3;3,5-6,14H,2,4,7-9H2,1H3;4,6-7H,3,5,8-9H2,1-2H3;2-4H2,1H3;2-4H,1H3;;;;;.
What are the key properties of 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(1-methylcyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-(1-ethylcyclobutyl)pyridine;2-bromo-6-methylpyridine;pentakis(carbon dioxide);2-cyclobutylidenepropanenitrile;2-(1-ethylcyclobutyl)-6-methylpyridine;[6-(1-ethylcyclobutyl)-2-pyridinyl]methanol;2-[1-(6-methyl-2-pyridinyl)cyclobutyl]propanenitrile?
3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(1-methylcyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-(1-ethylcyclobutyl)pyridine;2-bromo-6-methylpyridine;pentakis(carbon dioxide);2-cyclobutylidenepropanenitrile;2-(1-ethylcyclobutyl)-6-methylpyridine;[6-(1-ethylcyclobutyl)-2-pyridinyl]methanol;2-[1-(6-methyl-2-pyridinyl)cyclobutyl]propanenitrile has a molecular weight of 1925.08 g/mol, XLogP of 18.89, 17 rotatable bonds, 3 hydrogen bond donors, and 31 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-(1-methylcyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;2-(azidomethyl)-6-(1-ethylcyclobutyl)pyridine;2-bromo-6-methylpyridine;pentakis(carbon dioxide);2-cyclobutylidenepropanenitrile;2-(1-ethylcyclobutyl)-6-methylpyridine;[6-(1-ethylcyclobutyl)-2-pyridinyl]methanol;2-[1-(6-methyl-2-pyridinyl)cyclobutyl]propanenitrile is sourced from PubChem (CID 157162242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).