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

C23H23FN6O2 — CID 118216488

IUPAC4-[3-[(3-fluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
SMILESCOc1ccc(Cc2nnc3cc(-c4ccnc(NC5CCOCC5)n4)ccn23)cc1F
InChIInChI=1S/C23H23FN6O2/c1-31-20-3-2-15(12-18(20)24)13-21-28-29-22-14-16(5-9-30(21)22)19-4-8-25-23(27-19)26-17-6-10-32-11-7-17/h2-5,8-9,12,14,17H,6-7,10-11,13H2,1H3,(H,25,26,27)
InChIKeyGJEOOCSZWZDUCW-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.52
Rot. Bonds6

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

4-[3-[(3-fluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine (PubChem CID 118216488) has the molecular formula C23H23FN6O2 and a molecular weight of 434.48 g/mol. Its IUPAC name is 4-[3-[(3-fluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[(3-fluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
PubChem CID118216488
Molecular FormulaC23H23FN6O2
Molecular Weight434.48 g/mol
Exact Mass434.19
IUPAC Name4-[3-[(3-fluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
SMILESCOc1ccc(Cc2nnc3cc(-c4ccnc(NC5CCOCC5)n4)ccn23)cc1F
InChIInChI=1S/C23H23FN6O2/c1-31-20-3-2-15(12-18(20)24)13-21-28-29-22-14-16(5-9-30(21)22)19-4-8-25-23(27-19)26-17-6-10-32-11-7-17/h2-5,8-9,12,14,17H,6-7,10-11,13H2,1H3,(H,25,26,27)
InChIKeyGJEOOCSZWZDUCW-UHFFFAOYSA-N
XLogP3.52
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-fluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[3-[(3-fluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine (CID 118216488) is 4-[3-[(3-fluoro-4-methoxyphenyl)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-[(3-fluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-[(3-fluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine is COc1ccc(Cc2nnc3cc(-c4ccnc(NC5CCOCC5)n4)ccn23)cc1F.
What is the InChIKey of 4-[3-[(3-fluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
The InChIKey is GJEOOCSZWZDUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O2/c1-31-20-3-2-15(12-18(20)24)13-21-28-29-22-14-16(5-9-30(21)22)19-4-8-25-23(27-19)26-17-6-10-32-11-7-17/h2-5,8-9,12,14,17H,6-7,10-11,13H2,1H3,(H,25,26,27).
What are the key properties of 4-[3-[(3-fluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
4-[3-[(3-fluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine has a molecular weight of 434.48 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-fluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 118216488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).