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

C23H24N6O4 — CID 156863944

IUPAC5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCOc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(C[C@H]4CCCO4)nc23)cc(CO)n1
InChIInChI=1S/C23H24N6O4/c1-32-18-11-15(10-16(13-30)25-18)19-20(14-6-3-2-4-7-14)26-22(24)29-21(19)27-28(23(29)31)12-17-8-5-9-33-17/h2-4,6-7,10-11,17,30H,5,8-9,12-13H2,1H3,(H2,24,26)/t17-/m1/s1
InChIKeyIHXWYGYBHDQMRF-QGZVFWFLSA-N
MW448.48 g/mol
LogP1.88
Rot. Bonds6

About 5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[[(2R)-oxolan-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-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863944) has the molecular formula C23H24N6O4 and a molecular weight of 448.48 g/mol. Its IUPAC name is 5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[[(2R)-oxolan-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-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863944
Molecular FormulaC23H24N6O4
Molecular Weight448.48 g/mol
Exact Mass448.19
IUPAC Name5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCOc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(C[C@H]4CCCO4)nc23)cc(CO)n1
InChIInChI=1S/C23H24N6O4/c1-32-18-11-15(10-16(13-30)25-18)19-20(14-6-3-2-4-7-14)26-22(24)29-21(19)27-28(23(29)31)12-17-8-5-9-33-17/h2-4,6-7,10-11,17,30H,5,8-9,12-13H2,1H3,(H2,24,26)/t17-/m1/s1
InChIKeyIHXWYGYBHDQMRF-QGZVFWFLSA-N
XLogP1.88
TPSA129.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[[(2R)-oxolan-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-[[(2R)-oxolan-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-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863944) is 5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[[(2R)-oxolan-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-[[(2R)-oxolan-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-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is COc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(C[C@H]4CCCO4)nc23)cc(CO)n1.
What is the InChIKey of 5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is IHXWYGYBHDQMRF-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H24N6O4/c1-32-18-11-15(10-16(13-30)25-18)19-20(14-6-3-2-4-7-14)26-22(24)29-21(19)27-28(23(29)31)12-17-8-5-9-33-17/h2-4,6-7,10-11,17,30H,5,8-9,12-13H2,1H3,(H2,24,26)/t17-/m1/s1.
What are the key properties of 5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[[(2R)-oxolan-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-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 448.48 g/mol, XLogP of 1.88, 6 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-methoxy-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).