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

C23H24N6O3 — CID 156863761

IUPAC5-amino-2-[[(2R,3R)-3-methyloxolan-2-yl]methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESC[C@@H]1CCO[C@H]1Cn1nc2c(-c3ccc(=O)n(C)c3)c(-c3ccccc3)nc(N)n2c1=O
InChIInChI=1S/C23H24N6O3/c1-14-10-11-32-17(14)13-28-23(31)29-21(26-28)19(16-8-9-18(30)27(2)12-16)20(25-22(29)24)15-6-4-3-5-7-15/h3-9,12,14,17H,10-11,13H2,1-2H3,(H2,24,25)/t14-,17+/m1/s1
InChIKeyHAWVOAJRTSXHJX-PBHICJAKSA-N
MW432.48 g/mol
LogP1.93
Rot. Bonds4

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

5-amino-2-[[(2R,3R)-3-methyloxolan-2-yl]methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863761) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is 5-amino-2-[[(2R,3R)-3-methyloxolan-2-yl]methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-2-[[(2R,3R)-3-methyloxolan-2-yl]methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863761
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC Name5-amino-2-[[(2R,3R)-3-methyloxolan-2-yl]methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESC[C@@H]1CCO[C@H]1Cn1nc2c(-c3ccc(=O)n(C)c3)c(-c3ccccc3)nc(N)n2c1=O
InChIInChI=1S/C23H24N6O3/c1-14-10-11-32-17(14)13-28-23(31)29-21(26-28)19(16-8-9-18(30)27(2)12-16)20(25-22(29)24)15-6-4-3-5-7-15/h3-9,12,14,17H,10-11,13H2,1-2H3,(H2,24,25)/t14-,17+/m1/s1
InChIKeyHAWVOAJRTSXHJX-PBHICJAKSA-N
XLogP1.93
TPSA109.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[(2R,3R)-3-methyloxolan-2-yl]methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-2-[[(2R,3R)-3-methyloxolan-2-yl]methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863761) is 5-amino-2-[[(2R,3R)-3-methyloxolan-2-yl]methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-2-[[(2R,3R)-3-methyloxolan-2-yl]methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-2-[[(2R,3R)-3-methyloxolan-2-yl]methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is C[C@@H]1CCO[C@H]1Cn1nc2c(-c3ccc(=O)n(C)c3)c(-c3ccccc3)nc(N)n2c1=O.
What is the InChIKey of 5-amino-2-[[(2R,3R)-3-methyloxolan-2-yl]methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is HAWVOAJRTSXHJX-PBHICJAKSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-14-10-11-32-17(14)13-28-23(31)29-21(26-28)19(16-8-9-18(30)27(2)12-16)20(25-22(29)24)15-6-4-3-5-7-15/h3-9,12,14,17H,10-11,13H2,1-2H3,(H2,24,25)/t14-,17+/m1/s1.
What are the key properties of 5-amino-2-[[(2R,3R)-3-methyloxolan-2-yl]methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-2-[[(2R,3R)-3-methyloxolan-2-yl]methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 432.48 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[(2R,3R)-3-methyloxolan-2-yl]methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).