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

C23H21FN8O2 — CID 156863958

IUPAC5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(1-methylpyrazol-3-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3c(=O)n(Cc4ccn(C)n4)nc23)cc(CO)n1
InChIInChI=1S/C23H21FN8O2/c1-13-9-15(10-18(12-33)26-13)19-20(14-3-5-16(24)6-4-14)27-22(25)32-21(19)29-31(23(32)34)11-17-7-8-30(2)28-17/h3-10,33H,11-12H2,1-2H3,(H2,25,27)
InChIKeyXJFIMTHRQICORF-UHFFFAOYSA-N
MW460.47 g/mol
LogP1.92
Rot. Bonds5

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

5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(1-methylpyrazol-3-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863958) has the molecular formula C23H21FN8O2 and a molecular weight of 460.47 g/mol. Its IUPAC name is 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(1-methylpyrazol-3-yl)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-[(1-methylpyrazol-3-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863958
Molecular FormulaC23H21FN8O2
Molecular Weight460.47 g/mol
Exact Mass460.18
IUPAC Name5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(1-methylpyrazol-3-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3c(=O)n(Cc4ccn(C)n4)nc23)cc(CO)n1
InChIInChI=1S/C23H21FN8O2/c1-13-9-15(10-18(12-33)26-13)19-20(14-3-5-16(24)6-4-14)27-22(25)32-21(19)29-31(23(32)34)11-17-7-8-30(2)28-17/h3-10,33H,11-12H2,1-2H3,(H2,25,27)
InChIKeyXJFIMTHRQICORF-UHFFFAOYSA-N
XLogP1.92
TPSA129.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(1-methylpyrazol-3-yl)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
US20230271964, Example 2-31
CID 156863828
US20230271964, Example 1-16
CID 156863796
US20230271964, Example 1-46
CID 156863819
US20230271964, Example 1-41
CID 156863871
US20230271964, Example 1-45
CID 156863884
US20230271964, Example 1-12
CID 156863930
US20230271964, Example 1-44
CID 156863849
US20230271964, Example 1-1
CID 156863857
[4-[[4-[3-(4-Fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]-1,5-dimethylpyrazol-3-yl]methanol
CID 59321835

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(1-methylpyrazol-3-yl)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-[(1-methylpyrazol-3-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863958) is 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(1-methylpyrazol-3-yl)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-[(1-methylpyrazol-3-yl)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-[(1-methylpyrazol-3-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3c(=O)n(Cc4ccn(C)n4)nc23)cc(CO)n1.
What is the InChIKey of 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(1-methylpyrazol-3-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is XJFIMTHRQICORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN8O2/c1-13-9-15(10-18(12-33)26-13)19-20(14-3-5-16(24)6-4-14)27-22(25)32-21(19)29-31(23(32)34)11-17-7-8-30(2)28-17/h3-10,33H,11-12H2,1-2H3,(H2,25,27).
What are the key properties of 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(1-methylpyrazol-3-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(1-methylpyrazol-3-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 460.47 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 10 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-[(1-methylpyrazol-3-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).