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

C23H24N6O2 — CID 156863851

IUPAC5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2S)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(C[C@@H]4CCCO4)nc23)cc(C)n1
InChIInChI=1S/C23H24N6O2/c1-14-11-17(12-15(2)25-14)19-20(16-7-4-3-5-8-16)26-22(24)29-21(19)27-28(23(29)30)13-18-9-6-10-31-18/h3-5,7-8,11-12,18H,6,9-10,13H2,1-2H3,(H2,24,26)/t18-/m0/s1
InChIKeySRPXOPHITSWMGC-SFHVURJKSA-N
MW416.49 g/mol
LogP3.00
Rot. Bonds4

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

5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2S)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863851) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2S)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2S)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863851
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2S)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(C[C@@H]4CCCO4)nc23)cc(C)n1
InChIInChI=1S/C23H24N6O2/c1-14-11-17(12-15(2)25-14)19-20(16-7-4-3-5-8-16)26-22(24)29-21(19)27-28(23(29)30)13-18-9-6-10-31-18/h3-5,7-8,11-12,18H,6,9-10,13H2,1-2H3,(H2,24,26)/t18-/m0/s1
InChIKeySRPXOPHITSWMGC-SFHVURJKSA-N
XLogP3.00
TPSA100.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2S)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2S)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863851) is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2S)-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-(2,6-dimethyl-4-pyridinyl)-2-[[(2S)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2S)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(C[C@@H]4CCCO4)nc23)cc(C)n1.
What is the InChIKey of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2S)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is SRPXOPHITSWMGC-SFHVURJKSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-14-11-17(12-15(2)25-14)19-20(16-7-4-3-5-8-16)26-22(24)29-21(19)27-28(23(29)30)13-18-9-6-10-31-18/h3-5,7-8,11-12,18H,6,9-10,13H2,1-2H3,(H2,24,26)/t18-/m0/s1.
What are the key properties of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2S)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2S)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 416.49 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2S)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).