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

C23H22N8O2 — CID 156863871

IUPAC5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(Cc4nccn4C)nc23)cc(CO)n1
InChIInChI=1S/C23H22N8O2/c1-14-10-16(11-17(13-32)26-14)19-20(15-6-4-3-5-7-15)27-22(24)31-21(19)28-30(23(31)33)12-18-25-8-9-29(18)2/h3-11,32H,12-13H2,1-2H3,(H2,24,27)
InChIKeyPTHHJLCULHXTNZ-UHFFFAOYSA-N
MW442.48 g/mol
LogP1.78
Rot. Bonds5

About 5-amino-8-[2-(hydroxymethyl)-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-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863871) has the molecular formula C23H22N8O2 and a molecular weight of 442.48 g/mol. Its IUPAC name is 5-amino-8-[2-(hydroxymethyl)-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-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863871
Molecular FormulaC23H22N8O2
Molecular Weight442.48 g/mol
Exact Mass442.19
IUPAC Name5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(Cc4nccn4C)nc23)cc(CO)n1
InChIInChI=1S/C23H22N8O2/c1-14-10-16(11-17(13-32)26-14)19-20(15-6-4-3-5-7-15)27-22(24)31-21(19)28-30(23(31)33)12-18-25-8-9-29(18)2/h3-11,32H,12-13H2,1-2H3,(H2,24,27)
InChIKeyPTHHJLCULHXTNZ-UHFFFAOYSA-N
XLogP1.78
TPSA129.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-[2-(hydroxymethyl)-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-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863871) is 5-amino-8-[2-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(Cc4nccn4C)nc23)cc(CO)n1.
What is the InChIKey of 5-amino-8-[2-(hydroxymethyl)-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 PTHHJLCULHXTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O2/c1-14-10-16(11-17(13-32)26-14)19-20(15-6-4-3-5-7-15)27-22(24)31-21(19)28-30(23(31)33)12-18-25-8-9-29(18)2/h3-11,32H,12-13H2,1-2H3,(H2,24,27).
What are the key properties of 5-amino-8-[2-(hydroxymethyl)-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-(hydroxymethyl)-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 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-[2-(hydroxymethyl)-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 156863871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).