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

C23H21N7O4 — CID 156863898

IUPAC5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILES[2H]c1c([2H])c([2H])c(-c2nc(N)n3c(=O)n(Cc4ncoc4C)nc3c2-c2cc(CO)nc(OC)c2)c([2H])c1[2H]
InChIInChI=1S/C23H21N7O4/c1-13-17(25-12-34-13)10-29-23(32)30-21(28-29)19(15-8-16(11-31)26-18(9-15)33-2)20(27-22(30)24)14-6-4-3-5-7-14/h3-9,12,31H,10-11H2,1-2H3,(H2,24,27)/i3D,4D,5D,6D,7D
InChIKeyRVSRHTURHQJAQH-DKFMXDSJSA-N
MW464.50 g/mol
LogP2.05
Rot. Bonds6

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

5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863898) has the molecular formula C23H21N7O4 and a molecular weight of 464.50 g/mol. Its IUPAC name is 5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863898
Molecular FormulaC23H21N7O4
Molecular Weight464.50 g/mol
Exact Mass464.20
IUPAC Name5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILES[2H]c1c([2H])c([2H])c(-c2nc(N)n3c(=O)n(Cc4ncoc4C)nc3c2-c2cc(CO)nc(OC)c2)c([2H])c1[2H]
InChIInChI=1S/C23H21N7O4/c1-13-17(25-12-34-13)10-29-23(32)30-21(28-29)19(15-8-16(11-31)26-18(9-15)33-2)20(27-22(30)24)14-6-4-3-5-7-14/h3-9,12,31H,10-11H2,1-2H3,(H2,24,27)/i3D,4D,5D,6D,7D
InChIKeyRVSRHTURHQJAQH-DKFMXDSJSA-N
XLogP2.05
TPSA146.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.50
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[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-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863898) is 5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[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-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is [2H]c1c([2H])c([2H])c(-c2nc(N)n3c(=O)n(Cc4ncoc4C)nc3c2-c2cc(CO)nc(OC)c2)c([2H])c1[2H].
What is the InChIKey of 5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is RVSRHTURHQJAQH-DKFMXDSJSA-N. The full InChI is InChI=1S/C23H21N7O4/c1-13-17(25-12-34-13)10-29-23(32)30-21(28-29)19(15-8-16(11-31)26-18(9-15)33-2)20(27-22(30)24)14-6-4-3-5-7-14/h3-9,12,31H,10-11H2,1-2H3,(H2,24,27)/i3D,4D,5D,6D,7D.
What are the key properties of 5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 464.50 g/mol, XLogP of 2.05, 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-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).