5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C25H22FN7O2 — CID 156864050

IUPAC5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1ccc(Cn2nc3c(-c4cc(C)nc(CO)c4)c(-c4ccc(F)cc4)nc(N)n3c2=O)nc1
InChIInChI=1S/C25H22FN7O2/c1-14-3-8-19(28-11-14)12-32-25(35)33-23(31-32)21(17-9-15(2)29-20(10-17)13-34)22(30-24(33)27)16-4-6-18(26)7-5-16/h3-11,34H,12-13H2,1-2H3,(H2,27,30)
InChIKeyUVENNLDJUDIOQY-UHFFFAOYSA-N
MW471.50 g/mol
LogP2.89
Rot. Bonds5

About 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156864050) has the molecular formula C25H22FN7O2 and a molecular weight of 471.50 g/mol. Its IUPAC name is 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156864050
Molecular FormulaC25H22FN7O2
Molecular Weight471.50 g/mol
Exact Mass471.18
IUPAC Name5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1ccc(Cn2nc3c(-c4cc(C)nc(CO)c4)c(-c4ccc(F)cc4)nc(N)n3c2=O)nc1
InChIInChI=1S/C25H22FN7O2/c1-14-3-8-19(28-11-14)12-32-25(35)33-23(31-32)21(17-9-15(2)29-20(10-17)13-34)22(30-24(33)27)16-4-6-18(26)7-5-16/h3-11,34H,12-13H2,1-2H3,(H2,27,30)
InChIKeyUVENNLDJUDIOQY-UHFFFAOYSA-N
XLogP2.89
TPSA124.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one with MolForge

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Related Compounds

US20230271964, Example 1-67
CID 156863834
US20230271964, Example 1-50
CID 156863886
US20230271964, Example 1-58
CID 156863936
4-[[5-(Hydroxymethyl)-2-methyl-3-pyridinyl]imino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 146363996
US20230271964, Example 2-31
CID 156863828
US20230271964, Example 2-38
CID 156863937
US20230271964, Example 1-52
CID 156863958
US20230271964, Example 2-28
CID 156863811
US20230271964, Example 2-29
CID 156863823
US20230271964, Example 1-41
CID 156863871
US20230271964, Example 1-45
CID 156863884
US20230271964, Example 1-44
CID 156863849

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156864050) is 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1ccc(Cn2nc3c(-c4cc(C)nc(CO)c4)c(-c4ccc(F)cc4)nc(N)n3c2=O)nc1.
What is the InChIKey of 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is UVENNLDJUDIOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O2/c1-14-3-8-19(28-11-14)12-32-25(35)33-23(31-32)21(17-9-15(2)29-20(10-17)13-34)22(30-24(33)27)16-4-6-18(26)7-5-16/h3-11,34H,12-13H2,1-2H3,(H2,27,30).
What are the key properties of 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 471.50 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156864050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).