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

C24H19F2N7O2 — CID 156864186

IUPAC5-amino-7-(4-fluorophenyl)-2-[(5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3c(=O)n(Cc4ccc(F)cn4)nc23)cc(CO)n1
InChIInChI=1S/C24H19F2N7O2/c1-13-8-15(9-19(12-34)29-13)20-21(14-2-4-16(25)5-3-14)30-23(27)33-22(20)31-32(24(33)35)11-18-7-6-17(26)10-28-18/h2-10,34H,11-12H2,1H3,(H2,27,30)
InChIKeyVIGIYECYWMWHSI-UHFFFAOYSA-N
MW475.46 g/mol
LogP2.72
Rot. Bonds5

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

5-amino-7-(4-fluorophenyl)-2-[(5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156864186) has the molecular formula C24H19F2N7O2 and a molecular weight of 475.46 g/mol. Its IUPAC name is 5-amino-7-(4-fluorophenyl)-2-[(5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-7-(4-fluorophenyl)-2-[(5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156864186
Molecular FormulaC24H19F2N7O2
Molecular Weight475.46 g/mol
Exact Mass475.16
IUPAC Name5-amino-7-(4-fluorophenyl)-2-[(5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3c(=O)n(Cc4ccc(F)cn4)nc23)cc(CO)n1
InChIInChI=1S/C24H19F2N7O2/c1-13-8-15(9-19(12-34)29-13)20-21(14-2-4-16(25)5-3-14)30-23(27)33-22(20)31-32(24(33)35)11-18-7-6-17(26)10-28-18/h2-10,34H,11-12H2,1H3,(H2,27,30)
InChIKeyVIGIYECYWMWHSI-UHFFFAOYSA-N
XLogP2.72
TPSA124.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-amino-7-(4-fluorophenyl)-2-[(5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-[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 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

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(4-fluorophenyl)-2-[(5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-7-(4-fluorophenyl)-2-[(5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156864186) is 5-amino-7-(4-fluorophenyl)-2-[(5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-7-(4-fluorophenyl)-2-[(5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-7-(4-fluorophenyl)-2-[(5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3c(=O)n(Cc4ccc(F)cn4)nc23)cc(CO)n1.
What is the InChIKey of 5-amino-7-(4-fluorophenyl)-2-[(5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is VIGIYECYWMWHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N7O2/c1-13-8-15(9-19(12-34)29-13)20-21(14-2-4-16(25)5-3-14)30-23(27)33-22(20)31-32(24(33)35)11-18-7-6-17(26)10-28-18/h2-10,34H,11-12H2,1H3,(H2,27,30).
What are the key properties of 5-amino-7-(4-fluorophenyl)-2-[(5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-7-(4-fluorophenyl)-2-[(5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 475.46 g/mol, XLogP of 2.72, 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)-2-[(5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156864186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).