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

C26H24FN7O2 — CID 156864203

IUPAC5-amino-2-[1-(5-fluoro-2-pyridinyl)propyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCCC(c1ccc(F)cn1)n1nc2c(-c3cc(C)nc(CO)c3)c(-c3ccccc3)nc(N)n2c1=O
InChIInChI=1S/C26H24FN7O2/c1-3-21(20-10-9-18(27)13-29-20)34-26(36)33-24(32-34)22(17-11-15(2)30-19(12-17)14-35)23(31-25(33)28)16-7-5-4-6-8-16/h4-13,21,35H,3,14H2,1-2H3,(H2,28,31)
InChIKeyFAETWKKAQQWYLW-UHFFFAOYSA-N
MW485.52 g/mol
LogP3.54
Rot. Bonds6

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

5-amino-2-[1-(5-fluoro-2-pyridinyl)propyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156864203) has the molecular formula C26H24FN7O2 and a molecular weight of 485.52 g/mol. Its IUPAC name is 5-amino-2-[1-(5-fluoro-2-pyridinyl)propyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-2-[1-(5-fluoro-2-pyridinyl)propyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156864203
Molecular FormulaC26H24FN7O2
Molecular Weight485.52 g/mol
Exact Mass485.20
IUPAC Name5-amino-2-[1-(5-fluoro-2-pyridinyl)propyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCCC(c1ccc(F)cn1)n1nc2c(-c3cc(C)nc(CO)c3)c(-c3ccccc3)nc(N)n2c1=O
InChIInChI=1S/C26H24FN7O2/c1-3-21(20-10-9-18(27)13-29-20)34-26(36)33-24(32-34)22(17-11-15(2)30-19(12-17)14-35)23(31-25(33)28)16-7-5-4-6-8-16/h4-13,21,35H,3,14H2,1-2H3,(H2,28,31)
InChIKeyFAETWKKAQQWYLW-UHFFFAOYSA-N
XLogP3.54
TPSA124.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-amino-2-[1-(5-fluoro-2-pyridinyl)propyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[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
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 1-52
CID 156863958
US20230271964, Example 1-41
CID 156863871
US20230271964, Example 1-45
CID 156863884
US20230271964, Example 1-44
CID 156863849
US12552799, Example 3-1
CID 166760468
US12552799, Example 1-14
CID 166767972
7-(4-chlorophenyl)-2-((2-(hydroxymethyl)-6-(trifluoromethyl)pyridin-3-yl)methyl)-8-(pyridin-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one
CID 16004874
9-[2-(3-fluorophenyl)-2-hydroxyethyl]-8-methyl-2-pyridin-4-yl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 23132643

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[1-(5-fluoro-2-pyridinyl)propyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-2-[1-(5-fluoro-2-pyridinyl)propyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156864203) is 5-amino-2-[1-(5-fluoro-2-pyridinyl)propyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-2-[1-(5-fluoro-2-pyridinyl)propyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-2-[1-(5-fluoro-2-pyridinyl)propyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CCC(c1ccc(F)cn1)n1nc2c(-c3cc(C)nc(CO)c3)c(-c3ccccc3)nc(N)n2c1=O.
What is the InChIKey of 5-amino-2-[1-(5-fluoro-2-pyridinyl)propyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is FAETWKKAQQWYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O2/c1-3-21(20-10-9-18(27)13-29-20)34-26(36)33-24(32-34)22(17-11-15(2)30-19(12-17)14-35)23(31-25(33)28)16-7-5-4-6-8-16/h4-13,21,35H,3,14H2,1-2H3,(H2,28,31).
What are the key properties of 5-amino-2-[1-(5-fluoro-2-pyridinyl)propyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-2-[1-(5-fluoro-2-pyridinyl)propyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 485.52 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[1-(5-fluoro-2-pyridinyl)propyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156864203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).