4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-fluoro-2-methoxyphenyl)pyrimidin-2-amine

C23H24FN7O — CID 135255909

IUPAC4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-fluoro-2-methoxyphenyl)pyrimidin-2-amine
SMILESCOc1c(F)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)C)n3)nn2)nc(N)n1
InChIInChI=1S/C23H24FN7O/c1-23(2,3)20-10-5-7-14(26-20)12-31-13-19(29-30-31)18-11-17(27-22(25)28-18)15-8-6-9-16(24)21(15)32-4/h5-11,13H,12H2,1-4H3,(H2,25,27,28)
InChIKeyMMITWEHGRZPWMP-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.87
Rot. Bonds5

About 4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-fluoro-2-methoxyphenyl)pyrimidin-2-amine

4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-fluoro-2-methoxyphenyl)pyrimidin-2-amine (PubChem CID 135255909) has the molecular formula C23H24FN7O and a molecular weight of 433.49 g/mol. Its IUPAC name is 4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-fluoro-2-methoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-fluoro-2-methoxyphenyl)pyrimidin-2-amine
PubChem CID135255909
Molecular FormulaC23H24FN7O
Molecular Weight433.49 g/mol
Exact Mass433.20
IUPAC Name4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-fluoro-2-methoxyphenyl)pyrimidin-2-amine
SMILESCOc1c(F)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)C)n3)nn2)nc(N)n1
InChIInChI=1S/C23H24FN7O/c1-23(2,3)20-10-5-7-14(26-20)12-31-13-19(29-30-31)18-11-17(27-22(25)28-18)15-8-6-9-16(24)21(15)32-4/h5-11,13H,12H2,1-4H3,(H2,25,27,28)
InChIKeyMMITWEHGRZPWMP-UHFFFAOYSA-N
XLogP3.87
TPSA104.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-fluoro-2-methoxyphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-fluoro-2-methoxyphenyl)pyrimidin-2-amine (CID 135255909) is 4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-fluoro-2-methoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-fluoro-2-methoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-fluoro-2-methoxyphenyl)pyrimidin-2-amine is COc1c(F)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)C)n3)nn2)nc(N)n1.
What is the InChIKey of 4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-fluoro-2-methoxyphenyl)pyrimidin-2-amine?
The InChIKey is MMITWEHGRZPWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O/c1-23(2,3)20-10-5-7-14(26-20)12-31-13-19(29-30-31)18-11-17(27-22(25)28-18)15-8-6-9-16(24)21(15)32-4/h5-11,13H,12H2,1-4H3,(H2,25,27,28).
What are the key properties of 4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-fluoro-2-methoxyphenyl)pyrimidin-2-amine?
4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-fluoro-2-methoxyphenyl)pyrimidin-2-amine has a molecular weight of 433.49 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-fluoro-2-methoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 135255909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).