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

C23H22N8O2 — CID 156863900

IUPAC5-amino-8-(2-methoxy-6-methyl-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(C)n1
InChIInChI=1S/C23H22N8O2/c1-14-11-16(12-18(26-14)33-3)19-20(15-7-5-4-6-8-15)27-22(24)31-21(19)28-30(23(31)32)13-17-25-9-10-29(17)2/h4-12H,13H2,1-3H3,(H2,24,27)
InChIKeyYYWRJJYJMGWBCH-UHFFFAOYSA-N
MW442.48 g/mol
LogP2.30
Rot. Bonds5

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

5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863900) has the molecular formula C23H22N8O2 and a molecular weight of 442.48 g/mol. Its IUPAC name is 5-amino-8-(2-methoxy-6-methyl-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-methoxy-6-methyl-4-pyridinyl)-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863900
Molecular FormulaC23H22N8O2
Molecular Weight442.48 g/mol
Exact Mass442.19
IUPAC Name5-amino-8-(2-methoxy-6-methyl-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(C)n1
InChIInChI=1S/C23H22N8O2/c1-14-11-16(12-18(26-14)33-3)19-20(15-7-5-4-6-8-15)27-22(24)31-21(19)28-30(23(31)32)13-17-25-9-10-29(17)2/h4-12H,13H2,1-3H3,(H2,24,27)
InChIKeyYYWRJJYJMGWBCH-UHFFFAOYSA-N
XLogP2.30
TPSA118.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-amino-8-(2-methoxy-6-methyl-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-methoxy-6-methyl-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-methoxy-6-methyl-4-pyridinyl)-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863900) is 5-amino-8-(2-methoxy-6-methyl-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-methoxy-6-methyl-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-methoxy-6-methyl-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(C)n1.
What is the InChIKey of 5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is YYWRJJYJMGWBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O2/c1-14-11-16(12-18(26-14)33-3)19-20(15-7-5-4-6-8-15)27-22(24)31-21(19)28-30(23(31)32)13-17-25-9-10-29(17)2/h4-12H,13H2,1-3H3,(H2,24,27).
What are the key properties of 5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-(2-methoxy-6-methyl-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 442.48 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(2-methoxy-6-methyl-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 156863900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).