4-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid

C25H26FN7O3 — CID 135241357

IUPAC4-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid
SMILESCOc1c(F)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)CCC(=O)O)n3)nn2)nc(N)n1
InChIInChI=1S/C25H26FN7O3/c1-25(2,11-10-22(34)35)21-9-4-6-15(28-21)13-33-14-20(31-32-33)19-12-18(29-24(27)30-19)16-7-5-8-17(26)23(16)36-3/h4-9,12,14H,10-11,13H2,1-3H3,(H,34,35)(H2,27,29,30)
InChIKeyFCGGKLXDLKGZTP-UHFFFAOYSA-N
MW491.53 g/mol
LogP3.72
Rot. Bonds9

About 4-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid

4-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid (PubChem CID 135241357) has the molecular formula C25H26FN7O3 and a molecular weight of 491.53 g/mol. Its IUPAC name is 4-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid
PubChem CID135241357
Molecular FormulaC25H26FN7O3
Molecular Weight491.53 g/mol
Exact Mass491.21
IUPAC Name4-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid
SMILESCOc1c(F)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)CCC(=O)O)n3)nn2)nc(N)n1
InChIInChI=1S/C25H26FN7O3/c1-25(2,11-10-22(34)35)21-9-4-6-15(28-21)13-33-14-20(31-32-33)19-12-18(29-24(27)30-19)16-7-5-8-17(26)23(16)36-3/h4-9,12,14H,10-11,13H2,1-3H3,(H,34,35)(H2,27,29,30)
InChIKeyFCGGKLXDLKGZTP-UHFFFAOYSA-N
XLogP3.72
TPSA141.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid?
The IUPAC name of 4-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid (CID 135241357) is 4-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid.
What is the SMILES notation for 4-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid?
The canonical SMILES for 4-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid is COc1c(F)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)CCC(=O)O)n3)nn2)nc(N)n1.
What is the InChIKey of 4-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid?
The InChIKey is FCGGKLXDLKGZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O3/c1-25(2,11-10-22(34)35)21-9-4-6-15(28-21)13-33-14-20(31-32-33)19-12-18(29-24(27)30-19)16-7-5-8-17(26)23(16)36-3/h4-9,12,14H,10-11,13H2,1-3H3,(H,34,35)(H2,27,29,30).
What are the key properties of 4-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid?
4-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid has a molecular weight of 491.53 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid is sourced from PubChem (CID 135241357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).