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

C22H18F2N8O — CID 134204848

IUPAC4-[3-[(2,3-difluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine
SMILESCOc1ccc(Cc2nnc3cc(-c4ccnc(Nc5ccnn5C)c4)ncn23)c(F)c1F
InChIInChI=1S/C22H18F2N8O/c1-31-18(6-8-27-31)28-17-9-13(5-7-25-17)15-11-20-30-29-19(32(20)12-26-15)10-14-3-4-16(33-2)22(24)21(14)23/h3-9,11-12H,10H2,1-2H3,(H,25,28)
InChIKeyUIRXVSQDHBUZTG-UHFFFAOYSA-N
MW448.44 g/mol
LogP3.54
Rot. Bonds6

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

4-[3-[(2,3-difluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine (PubChem CID 134204848) has the molecular formula C22H18F2N8O and a molecular weight of 448.44 g/mol. Its IUPAC name is 4-[3-[(2,3-difluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine.

Molecular Properties

Compound Name4-[3-[(2,3-difluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine
PubChem CID134204848
Molecular FormulaC22H18F2N8O
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC Name4-[3-[(2,3-difluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine
SMILESCOc1ccc(Cc2nnc3cc(-c4ccnc(Nc5ccnn5C)c4)ncn23)c(F)c1F
InChIInChI=1S/C22H18F2N8O/c1-31-18(6-8-27-31)28-17-9-13(5-7-25-17)15-11-20-30-29-19(32(20)12-26-15)10-14-3-4-16(33-2)22(24)21(14)23/h3-9,11-12H,10H2,1-2H3,(H,25,28)
InChIKeyUIRXVSQDHBUZTG-UHFFFAOYSA-N
XLogP3.54
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2,3-difluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
The IUPAC name of 4-[3-[(2,3-difluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine (CID 134204848) is 4-[3-[(2,3-difluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine.
What is the SMILES notation for 4-[3-[(2,3-difluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
The canonical SMILES for 4-[3-[(2,3-difluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine is COc1ccc(Cc2nnc3cc(-c4ccnc(Nc5ccnn5C)c4)ncn23)c(F)c1F.
What is the InChIKey of 4-[3-[(2,3-difluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
The InChIKey is UIRXVSQDHBUZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N8O/c1-31-18(6-8-27-31)28-17-9-13(5-7-25-17)15-11-20-30-29-19(32(20)12-26-15)10-14-3-4-16(33-2)22(24)21(14)23/h3-9,11-12H,10H2,1-2H3,(H,25,28).
What are the key properties of 4-[3-[(2,3-difluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
4-[3-[(2,3-difluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine has a molecular weight of 448.44 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2,3-difluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine is sourced from PubChem (CID 134204848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).