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

C23H21FN8O3 — CID 156863863

IUPAC5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCOc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3c(=O)n(Cc4nccn4C)nc23)cc(CO)n1
InChIInChI=1S/C23H21FN8O3/c1-30-8-7-26-17(30)11-31-23(34)32-21(29-31)19(14-9-16(12-33)27-18(10-14)35-2)20(28-22(32)25)13-3-5-15(24)6-4-13/h3-10,33H,11-12H2,1-2H3,(H2,25,28)
InChIKeyPTVAHPCXIIONPJ-UHFFFAOYSA-N
MW476.47 g/mol
LogP1.62
Rot. Bonds6

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

5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863863) has the molecular formula C23H21FN8O3 and a molecular weight of 476.47 g/mol. Its IUPAC name is 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863863
Molecular FormulaC23H21FN8O3
Molecular Weight476.47 g/mol
Exact Mass476.17
IUPAC Name5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCOc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3c(=O)n(Cc4nccn4C)nc23)cc(CO)n1
InChIInChI=1S/C23H21FN8O3/c1-30-8-7-26-17(30)11-31-23(34)32-21(29-31)19(14-9-16(12-33)27-18(10-14)35-2)20(28-22(32)25)13-3-5-15(24)6-4-13/h3-10,33H,11-12H2,1-2H3,(H2,25,28)
InChIKeyPTVAHPCXIIONPJ-UHFFFAOYSA-N
XLogP1.62
TPSA138.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.47
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(1-methylimidazol-2-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-methoxy-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863863) is 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(1-methylimidazol-2-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-methoxy-4-pyridinyl]-2-[(1-methylimidazol-2-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-methoxy-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is COc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3c(=O)n(Cc4nccn4C)nc23)cc(CO)n1.
What is the InChIKey of 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is PTVAHPCXIIONPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN8O3/c1-30-8-7-26-17(30)11-31-23(34)32-21(29-31)19(14-9-16(12-33)27-18(10-14)35-2)20(28-22(32)25)13-3-5-15(24)6-4-13/h3-10,33H,11-12H2,1-2H3,(H2,25,28).
What are the key properties of 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 476.47 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).