2-(2,3-dimethylphenyl)-5-fluoro-6-[1-[[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-amine

C25H25FN8O — CID 170174669

IUPAC2-(2,3-dimethylphenyl)-5-fluoro-6-[1-[[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-amine
SMILESCc1cccc(-c2nc(N)c(F)c(-c3cn(Cc4cccc(N5CC6(COC6)C5)n4)nn3)n2)c1C
InChIInChI=1S/C25H25FN8O/c1-15-5-3-7-18(16(15)2)24-29-22(21(26)23(27)30-24)19-10-34(32-31-19)9-17-6-4-8-20(28-17)33-11-25(12-33)13-35-14-25/h3-8,10H,9,11-14H2,1-2H3,(H2,27,29,30)
InChIKeyBEOBUTVQLGQPPL-UHFFFAOYSA-N
MW472.53 g/mol
LogP3.02
Rot. Bonds5

About 2-(2,3-dimethylphenyl)-5-fluoro-6-[1-[[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-amine

2-(2,3-dimethylphenyl)-5-fluoro-6-[1-[[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-amine (PubChem CID 170174669) has the molecular formula C25H25FN8O and a molecular weight of 472.53 g/mol. Its IUPAC name is 2-(2,3-dimethylphenyl)-5-fluoro-6-[1-[[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(2,3-dimethylphenyl)-5-fluoro-6-[1-[[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-amine
PubChem CID170174669
Molecular FormulaC25H25FN8O
Molecular Weight472.53 g/mol
Exact Mass472.21
IUPAC Name2-(2,3-dimethylphenyl)-5-fluoro-6-[1-[[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-amine
SMILESCc1cccc(-c2nc(N)c(F)c(-c3cn(Cc4cccc(N5CC6(COC6)C5)n4)nn3)n2)c1C
InChIInChI=1S/C25H25FN8O/c1-15-5-3-7-18(16(15)2)24-29-22(21(26)23(27)30-24)19-10-34(32-31-19)9-17-6-4-8-20(28-17)33-11-25(12-33)13-35-14-25/h3-8,10H,9,11-14H2,1-2H3,(H2,27,29,30)
InChIKeyBEOBUTVQLGQPPL-UHFFFAOYSA-N
XLogP3.02
TPSA107.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(2,3-dimethylphenyl)-5-fluoro-6-[1-[[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenyl)-5-fluoro-6-[1-[[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-amine?
The IUPAC name of 2-(2,3-dimethylphenyl)-5-fluoro-6-[1-[[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-amine (CID 170174669) is 2-(2,3-dimethylphenyl)-5-fluoro-6-[1-[[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-(2,3-dimethylphenyl)-5-fluoro-6-[1-[[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-amine?
The canonical SMILES for 2-(2,3-dimethylphenyl)-5-fluoro-6-[1-[[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-amine is Cc1cccc(-c2nc(N)c(F)c(-c3cn(Cc4cccc(N5CC6(COC6)C5)n4)nn3)n2)c1C.
What is the InChIKey of 2-(2,3-dimethylphenyl)-5-fluoro-6-[1-[[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-amine?
The InChIKey is BEOBUTVQLGQPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O/c1-15-5-3-7-18(16(15)2)24-29-22(21(26)23(27)30-24)19-10-34(32-31-19)9-17-6-4-8-20(28-17)33-11-25(12-33)13-35-14-25/h3-8,10H,9,11-14H2,1-2H3,(H2,27,29,30).
What are the key properties of 2-(2,3-dimethylphenyl)-5-fluoro-6-[1-[[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-amine?
2-(2,3-dimethylphenyl)-5-fluoro-6-[1-[[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-amine has a molecular weight of 472.53 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenyl)-5-fluoro-6-[1-[[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-amine is sourced from PubChem (CID 170174669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).