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

C23H22N8O3 — CID 156863797

IUPAC5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCOc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(Cc4nccn4C)nc23)cc(CO)n1
InChIInChI=1S/C23H22N8O3/c1-29-9-8-25-17(29)12-30-23(33)31-21(28-30)19(15-10-16(13-32)26-18(11-15)34-2)20(27-22(31)24)14-6-4-3-5-7-14/h3-11,32H,12-13H2,1-2H3,(H2,24,27)
InChIKeyIZUXDAJSXUQWCV-UHFFFAOYSA-N
MW458.48 g/mol
LogP1.48
Rot. Bonds6

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

5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863797) has the molecular formula C23H22N8O3 and a molecular weight of 458.48 g/mol. Its IUPAC name is 5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863797
Molecular FormulaC23H22N8O3
Molecular Weight458.48 g/mol
Exact Mass458.18
IUPAC Name5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCOc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(Cc4nccn4C)nc23)cc(CO)n1
InChIInChI=1S/C23H22N8O3/c1-29-9-8-25-17(29)12-30-23(33)31-21(28-30)19(15-10-16(13-32)26-18(11-15)34-2)20(27-22(31)24)14-6-4-3-5-7-14/h3-11,32H,12-13H2,1-2H3,(H2,24,27)
InChIKeyIZUXDAJSXUQWCV-UHFFFAOYSA-N
XLogP1.48
TPSA138.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.48
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[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-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863797) is 5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is COc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(Cc4nccn4C)nc23)cc(CO)n1.
What is the InChIKey of 5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is IZUXDAJSXUQWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O3/c1-29-9-8-25-17(29)12-30-23(33)31-21(28-30)19(15-10-16(13-32)26-18(11-15)34-2)20(27-22(31)24)14-6-4-3-5-7-14/h3-11,32H,12-13H2,1-2H3,(H2,24,27).
What are the key properties of 5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 458.48 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).