5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-(4-hydroxy-3,5-dimethylphenyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C25H21FN6O2 — CID 166760468

IUPAC5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-(4-hydroxy-3,5-dimethylphenyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(Cc4ccc(F)cn4)nc23)cc(C)c1O
InChIInChI=1S/C25H21FN6O2/c1-14-10-17(11-15(2)22(14)33)20-21(16-6-4-3-5-7-16)29-24(27)32-23(20)30-31(25(32)34)13-19-9-8-18(26)12-28-19/h3-12,33H,13H2,1-2H3,(H2,27,29)
InChIKeyOLRADYMAXSEFAN-UHFFFAOYSA-N
MW456.48 g/mol
LogP3.71
Rot. Bonds4

About 5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-(4-hydroxy-3,5-dimethylphenyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-(4-hydroxy-3,5-dimethylphenyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 166760468) has the molecular formula C25H21FN6O2 and a molecular weight of 456.48 g/mol. Its IUPAC name is 5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-(4-hydroxy-3,5-dimethylphenyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-(4-hydroxy-3,5-dimethylphenyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID166760468
Molecular FormulaC25H21FN6O2
Molecular Weight456.48 g/mol
Exact Mass456.17
IUPAC Name5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-(4-hydroxy-3,5-dimethylphenyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(Cc4ccc(F)cn4)nc23)cc(C)c1O
InChIInChI=1S/C25H21FN6O2/c1-14-10-17(11-15(2)22(14)33)20-21(16-6-4-3-5-7-16)29-24(27)32-23(20)30-31(25(32)34)13-19-9-8-18(26)12-28-19/h3-12,33H,13H2,1-2H3,(H2,27,29)
InChIKeyOLRADYMAXSEFAN-UHFFFAOYSA-N
XLogP3.71
TPSA111.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-(4-hydroxy-3,5-dimethylphenyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one with MolForge

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Related Compounds

4-[6-amino-8-[3-(2-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenol
CID 57576606
N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxopyridin-3-yl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
CID 59463146
3-(2-hydroxyphenyl)-N-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-3-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
CID 59463151
N-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
CID 59463225
N-[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
CID 59463242
N-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
CID 59463257
N-[2-(4-fluorophenyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
CID 59463309
3-(2-hydroxyphenyl)-N-[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-3-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
CID 59463333
8-(3-Hydroxyphenyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)pyridin-3-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716784
1-[[3-[2-Hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methyl-3-pyridin-2-ylurea
CID 68736428
4-[6-amino-8-[3-(4-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenol
CID 70330784
4-[(8R)-6-amino-8-[3-(2-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenol
CID 71032956

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-(4-hydroxy-3,5-dimethylphenyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-(4-hydroxy-3,5-dimethylphenyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 166760468) is 5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-(4-hydroxy-3,5-dimethylphenyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-(4-hydroxy-3,5-dimethylphenyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-(4-hydroxy-3,5-dimethylphenyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(Cc4ccc(F)cn4)nc23)cc(C)c1O.
What is the InChIKey of 5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-(4-hydroxy-3,5-dimethylphenyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is OLRADYMAXSEFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O2/c1-14-10-17(11-15(2)22(14)33)20-21(16-6-4-3-5-7-16)29-24(27)32-23(20)30-31(25(32)34)13-19-9-8-18(26)12-28-19/h3-12,33H,13H2,1-2H3,(H2,27,29).
What are the key properties of 5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-(4-hydroxy-3,5-dimethylphenyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-(4-hydroxy-3,5-dimethylphenyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 456.48 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-(4-hydroxy-3,5-dimethylphenyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 166760468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).