3-[[4-[6-amino-2-(3-ethynyl-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]-1-ethylpyridin-2-one

C23H20FN7O — CID 170174638

IUPAC3-[[4-[6-amino-2-(3-ethynyl-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]-1-ethylpyridin-2-one
SMILESC#Cc1cccc(-c2nc(N)c(F)c(-c3cn(Cc4cccn(CC)c4=O)nn3)n2)c1C
InChIInChI=1S/C23H20FN7O/c1-4-15-8-6-10-17(14(15)3)22-26-20(19(24)21(25)27-22)18-13-31(29-28-18)12-16-9-7-11-30(5-2)23(16)32/h1,6-11,13H,5,12H2,2-3H3,(H2,25,26,27)
InChIKeyPMBXOJDLWFCLID-UHFFFAOYSA-N
MW429.46 g/mol
LogP2.64
Rot. Bonds5

About 3-[[4-[6-amino-2-(3-ethynyl-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]-1-ethylpyridin-2-one

3-[[4-[6-amino-2-(3-ethynyl-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]-1-ethylpyridin-2-one (PubChem CID 170174638) has the molecular formula C23H20FN7O and a molecular weight of 429.46 g/mol. Its IUPAC name is 3-[[4-[6-amino-2-(3-ethynyl-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]-1-ethylpyridin-2-one.

Molecular Properties

Compound Name3-[[4-[6-amino-2-(3-ethynyl-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]-1-ethylpyridin-2-one
PubChem CID170174638
Molecular FormulaC23H20FN7O
Molecular Weight429.46 g/mol
Exact Mass429.17
IUPAC Name3-[[4-[6-amino-2-(3-ethynyl-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]-1-ethylpyridin-2-one
SMILESC#Cc1cccc(-c2nc(N)c(F)c(-c3cn(Cc4cccn(CC)c4=O)nn3)n2)c1C
InChIInChI=1S/C23H20FN7O/c1-4-15-8-6-10-17(14(15)3)22-26-20(19(24)21(25)27-22)18-13-31(29-28-18)12-16-9-7-11-30(5-2)23(16)32/h1,6-11,13H,5,12H2,2-3H3,(H2,25,26,27)
InChIKeyPMBXOJDLWFCLID-UHFFFAOYSA-N
XLogP2.64
TPSA104.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[4-amino-5-fluoro-6-[1-(1H-pyrazol-5-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 168728338
6-[[4-[6-amino-2-(3-cyano-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-sulfonamide
CID 170175499
3-[4-amino-6-[1-[(1,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile
CID 168728230
3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-ethylpyridin-2-one
CID 146327370
3-[4-amino-5-fluoro-6-[1-[(2-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 168728301
3-[4-amino-5-fluoro-6-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 162349444
3-[4-amino-5-fluoro-6-[1-[[6-[3-(methylsulfonylmethyl)azetidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 170175502
3-[4-amino-5-fluoro-6-[1-[[1-(oxan-4-yl)pyrazol-3-yl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 168728355
6-[1-[(6-cyclopropyl-2-pyridinyl)methyl]triazol-4-yl]-2-(2,3-dimethylphenyl)-5-fluoropyrimidin-4-amine
CID 170174620
3-[4-amino-6-[1-[[3-(ethoxymethoxy)-6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile
CID 168728242
3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-fluorobenzonitrile
CID 168728258
3-[2-amino-5-fluoro-6-[1-[(1-methylpyrazol-3-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile
CID 168728365

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[6-amino-2-(3-ethynyl-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]-1-ethylpyridin-2-one?
The IUPAC name of 3-[[4-[6-amino-2-(3-ethynyl-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]-1-ethylpyridin-2-one (CID 170174638) is 3-[[4-[6-amino-2-(3-ethynyl-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]-1-ethylpyridin-2-one.
What is the SMILES notation for 3-[[4-[6-amino-2-(3-ethynyl-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]-1-ethylpyridin-2-one?
The canonical SMILES for 3-[[4-[6-amino-2-(3-ethynyl-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]-1-ethylpyridin-2-one is C#Cc1cccc(-c2nc(N)c(F)c(-c3cn(Cc4cccn(CC)c4=O)nn3)n2)c1C.
What is the InChIKey of 3-[[4-[6-amino-2-(3-ethynyl-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]-1-ethylpyridin-2-one?
The InChIKey is PMBXOJDLWFCLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7O/c1-4-15-8-6-10-17(14(15)3)22-26-20(19(24)21(25)27-22)18-13-31(29-28-18)12-16-9-7-11-30(5-2)23(16)32/h1,6-11,13H,5,12H2,2-3H3,(H2,25,26,27).
What are the key properties of 3-[[4-[6-amino-2-(3-ethynyl-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]-1-ethylpyridin-2-one?
3-[[4-[6-amino-2-(3-ethynyl-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]-1-ethylpyridin-2-one has a molecular weight of 429.46 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[6-amino-2-(3-ethynyl-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]-1-ethylpyridin-2-one is sourced from PubChem (CID 170174638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).