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

C24H26FN7O — CID 135272804

IUPAC4-(3-fluoro-2-methoxyphenyl)-6-[1-[[6-(2-methylbutan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine
SMILESCCC(C)(C)c1cccc(Cn2cc(-c3cc(-c4cccc(F)c4OC)nc(N)n3)nn2)n1
InChIInChI=1S/C24H26FN7O/c1-5-24(2,3)21-11-6-8-15(27-21)13-32-14-20(30-31-32)19-12-18(28-23(26)29-19)16-9-7-10-17(25)22(16)33-4/h6-12,14H,5,13H2,1-4H3,(H2,26,28,29)
InChIKeyHBMLNOCINIXRHS-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.26
Rot. Bonds7

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

4-(3-fluoro-2-methoxyphenyl)-6-[1-[[6-(2-methylbutan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine (PubChem CID 135272804) has the molecular formula C24H26FN7O and a molecular weight of 447.52 g/mol. Its IUPAC name is 4-(3-fluoro-2-methoxyphenyl)-6-[1-[[6-(2-methylbutan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-fluoro-2-methoxyphenyl)-6-[1-[[6-(2-methylbutan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine
PubChem CID135272804
Molecular FormulaC24H26FN7O
Molecular Weight447.52 g/mol
Exact Mass447.22
IUPAC Name4-(3-fluoro-2-methoxyphenyl)-6-[1-[[6-(2-methylbutan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine
SMILESCCC(C)(C)c1cccc(Cn2cc(-c3cc(-c4cccc(F)c4OC)nc(N)n3)nn2)n1
InChIInChI=1S/C24H26FN7O/c1-5-24(2,3)21-11-6-8-15(27-21)13-32-14-20(30-31-32)19-12-18(28-23(26)29-19)16-9-7-10-17(25)22(16)33-4/h6-12,14H,5,13H2,1-4H3,(H2,26,28,29)
InChIKeyHBMLNOCINIXRHS-UHFFFAOYSA-N
XLogP4.26
TPSA104.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-2-methoxyphenyl)-6-[1-[[6-(2-methylbutan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine?
The IUPAC name of 4-(3-fluoro-2-methoxyphenyl)-6-[1-[[6-(2-methylbutan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine (CID 135272804) is 4-(3-fluoro-2-methoxyphenyl)-6-[1-[[6-(2-methylbutan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-fluoro-2-methoxyphenyl)-6-[1-[[6-(2-methylbutan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(3-fluoro-2-methoxyphenyl)-6-[1-[[6-(2-methylbutan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine is CCC(C)(C)c1cccc(Cn2cc(-c3cc(-c4cccc(F)c4OC)nc(N)n3)nn2)n1.
What is the InChIKey of 4-(3-fluoro-2-methoxyphenyl)-6-[1-[[6-(2-methylbutan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine?
The InChIKey is HBMLNOCINIXRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O/c1-5-24(2,3)21-11-6-8-15(27-21)13-32-14-20(30-31-32)19-12-18(28-23(26)29-19)16-9-7-10-17(25)22(16)33-4/h6-12,14H,5,13H2,1-4H3,(H2,26,28,29).
What are the key properties of 4-(3-fluoro-2-methoxyphenyl)-6-[1-[[6-(2-methylbutan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine?
4-(3-fluoro-2-methoxyphenyl)-6-[1-[[6-(2-methylbutan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine has a molecular weight of 447.52 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-2-methoxyphenyl)-6-[1-[[6-(2-methylbutan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 135272804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).