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

C22H21FN6O — CID 118216275

IUPAC4-[3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
SMILESFc1ccc(Cc2nnc3cc(-c4ccnc(NC5CCOCC5)n4)ccn23)cc1
InChIInChI=1S/C22H21FN6O/c23-17-3-1-15(2-4-17)13-20-27-28-21-14-16(6-10-29(20)21)19-5-9-24-22(26-19)25-18-7-11-30-12-8-18/h1-6,9-10,14,18H,7-8,11-13H2,(H,24,25,26)
InChIKeyZDJUZAXCVKPJSW-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.51
Rot. Bonds5

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

4-[3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine (PubChem CID 118216275) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is 4-[3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
PubChem CID118216275
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Name4-[3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
SMILESFc1ccc(Cc2nnc3cc(-c4ccnc(NC5CCOCC5)n4)ccn23)cc1
InChIInChI=1S/C22H21FN6O/c23-17-3-1-15(2-4-17)13-20-27-28-21-14-16(6-10-29(20)21)19-5-9-24-22(26-19)25-18-7-11-30-12-8-18/h1-6,9-10,14,18H,7-8,11-13H2,(H,24,25,26)
InChIKeyZDJUZAXCVKPJSW-UHFFFAOYSA-N
XLogP3.51
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine (CID 118216275) is 4-[3-[(4-fluorophenyl)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-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine is Fc1ccc(Cc2nnc3cc(-c4ccnc(NC5CCOCC5)n4)ccn23)cc1.
What is the InChIKey of 4-[3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
The InChIKey is ZDJUZAXCVKPJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O/c23-17-3-1-15(2-4-17)13-20-27-28-21-14-16(6-10-29(20)21)19-5-9-24-22(26-19)25-18-7-11-30-12-8-18/h1-6,9-10,14,18H,7-8,11-13H2,(H,24,25,26).
What are the key properties of 4-[3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
4-[3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine has a molecular weight of 404.45 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 118216275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).