4-[3-[(S)-methoxy(phenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine

C23H24N6O2 — CID 118217045

IUPAC4-[3-[(S)-methoxy(phenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
SMILESCO[C@@H](c1ccccc1)c1nnc2cc(-c3ccnc(NC4CCOCC4)n3)ccn12
InChIInChI=1S/C23H24N6O2/c1-30-21(16-5-3-2-4-6-16)22-28-27-20-15-17(8-12-29(20)22)19-7-11-24-23(26-19)25-18-9-13-31-14-10-18/h2-8,11-12,15,18,21H,9-10,13-14H2,1H3,(H,24,25,26)/t21-/m0/s1
InChIKeyAVNQEYMKMOLROG-NRFANRHFSA-N
MW416.49 g/mol
LogP3.51
Rot. Bonds6

About 4-[3-[(S)-methoxy(phenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine

4-[3-[(S)-methoxy(phenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine (PubChem CID 118217045) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 4-[3-[(S)-methoxy(phenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[(S)-methoxy(phenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
PubChem CID118217045
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name4-[3-[(S)-methoxy(phenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
SMILESCO[C@@H](c1ccccc1)c1nnc2cc(-c3ccnc(NC4CCOCC4)n3)ccn12
InChIInChI=1S/C23H24N6O2/c1-30-21(16-5-3-2-4-6-16)22-28-27-20-15-17(8-12-29(20)22)19-7-11-24-23(26-19)25-18-9-13-31-14-10-18/h2-8,11-12,15,18,21H,9-10,13-14H2,1H3,(H,24,25,26)/t21-/m0/s1
InChIKeyAVNQEYMKMOLROG-NRFANRHFSA-N
XLogP3.51
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(S)-methoxy(phenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[3-[(S)-methoxy(phenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine (CID 118217045) is 4-[3-[(S)-methoxy(phenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[3-[(S)-methoxy(phenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-[(S)-methoxy(phenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine is CO[C@@H](c1ccccc1)c1nnc2cc(-c3ccnc(NC4CCOCC4)n3)ccn12.
What is the InChIKey of 4-[3-[(S)-methoxy(phenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
The InChIKey is AVNQEYMKMOLROG-NRFANRHFSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-30-21(16-5-3-2-4-6-16)22-28-27-20-15-17(8-12-29(20)22)19-7-11-24-23(26-19)25-18-9-13-31-14-10-18/h2-8,11-12,15,18,21H,9-10,13-14H2,1H3,(H,24,25,26)/t21-/m0/s1.
What are the key properties of 4-[3-[(S)-methoxy(phenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
4-[3-[(S)-methoxy(phenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine has a molecular weight of 416.49 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(S)-methoxy(phenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 118217045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).