3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;1-[6-(azidomethyl)-2-pyridinyl]cyclobutan-1-ol;(6-bromo-2-pyridinyl)methoxy-tert-butyl-dimethylsilane;cyclobutanone;1-[6-(hydroxymethyl)-2-pyridinyl]cyclobutan-1-ol

C72H79BrN18O6Si — CID 157224032

IUPAC3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;1-[6-(azidomethyl)-2-pyridinyl]cyclobutan-1-ol;(6-bromo-2-pyridinyl)methoxy-tert-butyl-dimethylsilane;cyclobutanone;1-[6-(hydroxymethyl)-2-pyridinyl]cyclobutan-1-ol
SMILESC#Cc1cc(-c2cccc(C#N)c2)nc(N)n1.CC(C)(C)[Si](C)(C)OCc1cccc(Br)n1.N#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C5(O)CCC5)n4)nn3)nc(N)n2)c1.O=C1CCC1.OCc1cccc(C2(O)CCC2)n1.[N-]=[N+]=NCc1cccc(C2(O)CCC2)n1
InChIInChI=1S/C23H20N8O.C13H8N4.C12H20BrNOSi.C10H12N4O.C10H13NO2.C4H6O/c24-12-15-4-1-5-16(10-15)18-11-19(28-22(25)27-18)20-14-31(30-29-20)13-17-6-2-7-21(26-17)23(32)8-3-9-23;1-2-11-7-12(17-13(15)16-11)10-5-3-4-9(6-10)8-14;1-12(2,3)16(4,5)15-9-10-7-6-8-11(13)14-10;11-14-12-7-8-3-1-4-9(13-8)10(15)5-2-6-10;12-7-8-3-1-4-9(11-8)10(13)5-2-6-10;5-4-2-1-3-4/h1-2,4-7,10-11,14,32H,3,8-9,13H2,(H2,25,27,28);1,3-7H,(H2,15,16,17);6-8H,9H2,1-5H3;1,3-4,15H,2,5-7H2;1,3-4,12-13H,2,5-7H2;1-3H2
InChIKeyATIGOSBFIVENJQ-UHFFFAOYSA-N
MW1400.53 g/mol
LogP12.56
Rot. Bonds14

About 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;1-[6-(azidomethyl)-2-pyridinyl]cyclobutan-1-ol;(6-bromo-2-pyridinyl)methoxy-tert-butyl-dimethylsilane;cyclobutanone;1-[6-(hydroxymethyl)-2-pyridinyl]cyclobutan-1-ol

3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;1-[6-(azidomethyl)-2-pyridinyl]cyclobutan-1-ol;(6-bromo-2-pyridinyl)methoxy-tert-butyl-dimethylsilane;cyclobutanone;1-[6-(hydroxymethyl)-2-pyridinyl]cyclobutan-1-ol (PubChem CID 157224032) has the molecular formula C72H79BrN18O6Si and a molecular weight of 1400.53 g/mol. Its IUPAC name is 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;1-[6-(azidomethyl)-2-pyridinyl]cyclobutan-1-ol;(6-bromo-2-pyridinyl)methoxy-tert-butyl-dimethylsilane;cyclobutanone;1-[6-(hydroxymethyl)-2-pyridinyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;1-[6-(azidomethyl)-2-pyridinyl]cyclobutan-1-ol;(6-bromo-2-pyridinyl)methoxy-tert-butyl-dimethylsilane;cyclobutanone;1-[6-(hydroxymethyl)-2-pyridinyl]cyclobutan-1-ol
PubChem CID157224032
Molecular FormulaC72H79BrN18O6Si
Molecular Weight1400.53 g/mol
Exact Mass1398.54
IUPAC Name3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;1-[6-(azidomethyl)-2-pyridinyl]cyclobutan-1-ol;(6-bromo-2-pyridinyl)methoxy-tert-butyl-dimethylsilane;cyclobutanone;1-[6-(hydroxymethyl)-2-pyridinyl]cyclobutan-1-ol
SMILESC#Cc1cc(-c2cccc(C#N)c2)nc(N)n1.CC(C)(C)[Si](C)(C)OCc1cccc(Br)n1.N#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C5(O)CCC5)n4)nn3)nc(N)n2)c1.O=C1CCC1.OCc1cccc(C2(O)CCC2)n1.[N-]=[N+]=NCc1cccc(C2(O)CCC2)n1
InChIInChI=1S/C23H20N8O.C13H8N4.C12H20BrNOSi.C10H12N4O.C10H13NO2.C4H6O/c24-12-15-4-1-5-16(10-15)18-11-19(28-22(25)27-18)20-14-31(30-29-20)13-17-6-2-7-21(26-17)23(32)8-3-9-23;1-2-11-7-12(17-13(15)16-11)10-5-3-4-9(6-10)8-14;1-12(2,3)16(4,5)15-9-10-7-6-8-11(13)14-10;11-14-12-7-8-3-1-4-9(13-8)10(15)5-2-6-10;12-7-8-3-1-4-9(11-8)10(13)5-2-6-10;5-4-2-1-3-4/h1-2,4-7,10-11,14,32H,3,8-9,13H2,(H2,25,27,28);1,3-7H,(H2,15,16,17);6-8H,9H2,1-5H3;1,3-4,15H,2,5-7H2;1,3-4,12-13H,2,5-7H2;1-3H2
InChIKeyATIGOSBFIVENJQ-UHFFFAOYSA-N
XLogP12.56
TPSA389.43 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001400.53
LogP ≤ 512.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;1-[6-(azidomethyl)-2-pyridinyl]cyclobutan-1-ol;(6-bromo-2-pyridinyl)methoxy-tert-butyl-dimethylsilane;cyclobutanone;1-[6-(hydroxymethyl)-2-pyridinyl]cyclobutan-1-ol?
The IUPAC name of 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;1-[6-(azidomethyl)-2-pyridinyl]cyclobutan-1-ol;(6-bromo-2-pyridinyl)methoxy-tert-butyl-dimethylsilane;cyclobutanone;1-[6-(hydroxymethyl)-2-pyridinyl]cyclobutan-1-ol (CID 157224032) is 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;1-[6-(azidomethyl)-2-pyridinyl]cyclobutan-1-ol;(6-bromo-2-pyridinyl)methoxy-tert-butyl-dimethylsilane;cyclobutanone;1-[6-(hydroxymethyl)-2-pyridinyl]cyclobutan-1-ol.
What is the SMILES notation for 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;1-[6-(azidomethyl)-2-pyridinyl]cyclobutan-1-ol;(6-bromo-2-pyridinyl)methoxy-tert-butyl-dimethylsilane;cyclobutanone;1-[6-(hydroxymethyl)-2-pyridinyl]cyclobutan-1-ol?
The canonical SMILES for 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;1-[6-(azidomethyl)-2-pyridinyl]cyclobutan-1-ol;(6-bromo-2-pyridinyl)methoxy-tert-butyl-dimethylsilane;cyclobutanone;1-[6-(hydroxymethyl)-2-pyridinyl]cyclobutan-1-ol is C#Cc1cc(-c2cccc(C#N)c2)nc(N)n1.CC(C)(C)[Si](C)(C)OCc1cccc(Br)n1.N#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C5(O)CCC5)n4)nn3)nc(N)n2)c1.O=C1CCC1.OCc1cccc(C2(O)CCC2)n1.[N-]=[N+]=NCc1cccc(C2(O)CCC2)n1.
What is the InChIKey of 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;1-[6-(azidomethyl)-2-pyridinyl]cyclobutan-1-ol;(6-bromo-2-pyridinyl)methoxy-tert-butyl-dimethylsilane;cyclobutanone;1-[6-(hydroxymethyl)-2-pyridinyl]cyclobutan-1-ol?
The InChIKey is ATIGOSBFIVENJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N8O.C13H8N4.C12H20BrNOSi.C10H12N4O.C10H13NO2.C4H6O/c24-12-15-4-1-5-16(10-15)18-11-19(28-22(25)27-18)20-14-31(30-29-20)13-17-6-2-7-21(26-17)23(32)8-3-9-23;1-2-11-7-12(17-13(15)16-11)10-5-3-4-9(6-10)8-14;1-12(2,3)16(4,5)15-9-10-7-6-8-11(13)14-10;11-14-12-7-8-3-1-4-9(13-8)10(15)5-2-6-10;12-7-8-3-1-4-9(11-8)10(13)5-2-6-10;5-4-2-1-3-4/h1-2,4-7,10-11,14,32H,3,8-9,13H2,(H2,25,27,28);1,3-7H,(H2,15,16,17);6-8H,9H2,1-5H3;1,3-4,15H,2,5-7H2;1,3-4,12-13H,2,5-7H2;1-3H2.
What are the key properties of 3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;1-[6-(azidomethyl)-2-pyridinyl]cyclobutan-1-ol;(6-bromo-2-pyridinyl)methoxy-tert-butyl-dimethylsilane;cyclobutanone;1-[6-(hydroxymethyl)-2-pyridinyl]cyclobutan-1-ol?
3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;3-[2-amino-6-[1-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;1-[6-(azidomethyl)-2-pyridinyl]cyclobutan-1-ol;(6-bromo-2-pyridinyl)methoxy-tert-butyl-dimethylsilane;cyclobutanone;1-[6-(hydroxymethyl)-2-pyridinyl]cyclobutan-1-ol has a molecular weight of 1400.53 g/mol, XLogP of 12.56, 14 rotatable bonds, 6 hydrogen bond donors, and 22 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-hydroxycyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;1-[6-(azidomethyl)-2-pyridinyl]cyclobutan-1-ol;(6-bromo-2-pyridinyl)methoxy-tert-butyl-dimethylsilane;cyclobutanone;1-[6-(hydroxymethyl)-2-pyridinyl]cyclobutan-1-ol is sourced from PubChem (CID 157224032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).