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

C22H19FN8O — CID 118216495

IUPAC4-[3-[(4-fluoro-3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCOc1cc(Cc2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)ccn23)ccc1F
InChIInChI=1S/C22H19FN8O/c1-30-19(6-9-25-30)27-22-24-8-5-17(26-22)15-7-10-31-20(28-29-21(31)13-15)12-14-3-4-16(23)18(11-14)32-2/h3-11,13H,12H2,1-2H3,(H,24,26,27)
InChIKeyBRUAOJWOHJRKJN-UHFFFAOYSA-N
MW430.45 g/mol
LogP3.40
Rot. Bonds6

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

4-[3-[(4-fluoro-3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 118216495) has the molecular formula C22H19FN8O and a molecular weight of 430.45 g/mol. Its IUPAC name is 4-[3-[(4-fluoro-3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[(4-fluoro-3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID118216495
Molecular FormulaC22H19FN8O
Molecular Weight430.45 g/mol
Exact Mass430.17
IUPAC Name4-[3-[(4-fluoro-3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCOc1cc(Cc2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)ccn23)ccc1F
InChIInChI=1S/C22H19FN8O/c1-30-19(6-9-25-30)27-22-24-8-5-17(26-22)15-7-10-31-20(28-29-21(31)13-15)12-14-3-4-16(23)18(11-14)32-2/h3-11,13H,12H2,1-2H3,(H,24,26,27)
InChIKeyBRUAOJWOHJRKJN-UHFFFAOYSA-N
XLogP3.40
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-fluoro-3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-[3-[(4-fluoro-3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 118216495) is 4-[3-[(4-fluoro-3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[3-[(4-fluoro-3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-[(4-fluoro-3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is COc1cc(Cc2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)ccn23)ccc1F.
What is the InChIKey of 4-[3-[(4-fluoro-3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is BRUAOJWOHJRKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN8O/c1-30-19(6-9-25-30)27-22-24-8-5-17(26-22)15-7-10-31-20(28-29-21(31)13-15)12-14-3-4-16(23)18(11-14)32-2/h3-11,13H,12H2,1-2H3,(H,24,26,27).
What are the key properties of 4-[3-[(4-fluoro-3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-[3-[(4-fluoro-3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 430.45 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-fluoro-3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 118216495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).