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

C25H26FN7O3 — CID 135255915

IUPAC3-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-2-(hydroxymethyl)-3-methylbutanal
SMILESCOc1c(F)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)C(C=O)CO)n3)nn2)nc(N)n1
InChIInChI=1S/C25H26FN7O3/c1-25(2,15(13-34)14-35)22-9-4-6-16(28-22)11-33-12-21(31-32-33)20-10-19(29-24(27)30-20)17-7-5-8-18(26)23(17)36-3/h4-10,12-13,15,35H,11,14H2,1-3H3,(H2,27,29,30)
InChIKeyTXXBBTVHUKZMIA-UHFFFAOYSA-N
MW491.53 g/mol
LogP2.66
Rot. Bonds9

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

3-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-2-(hydroxymethyl)-3-methylbutanal (PubChem CID 135255915) has the molecular formula C25H26FN7O3 and a molecular weight of 491.53 g/mol. Its IUPAC name is 3-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-2-(hydroxymethyl)-3-methylbutanal.

Molecular Properties

Compound Name3-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-2-(hydroxymethyl)-3-methylbutanal
PubChem CID135255915
Molecular FormulaC25H26FN7O3
Molecular Weight491.53 g/mol
Exact Mass491.21
IUPAC Name3-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-2-(hydroxymethyl)-3-methylbutanal
SMILESCOc1c(F)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)C(C=O)CO)n3)nn2)nc(N)n1
InChIInChI=1S/C25H26FN7O3/c1-25(2,15(13-34)14-35)22-9-4-6-16(28-22)11-33-12-21(31-32-33)20-10-19(29-24(27)30-20)17-7-5-8-18(26)23(17)36-3/h4-10,12-13,15,35H,11,14H2,1-3H3,(H2,27,29,30)
InChIKeyTXXBBTVHUKZMIA-UHFFFAOYSA-N
XLogP2.66
TPSA141.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-2-(hydroxymethyl)-3-methylbutanal?
The IUPAC name of 3-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-2-(hydroxymethyl)-3-methylbutanal (CID 135255915) is 3-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-2-(hydroxymethyl)-3-methylbutanal.
What is the SMILES notation for 3-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-2-(hydroxymethyl)-3-methylbutanal?
The canonical SMILES for 3-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-2-(hydroxymethyl)-3-methylbutanal is COc1c(F)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)C(C=O)CO)n3)nn2)nc(N)n1.
What is the InChIKey of 3-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-2-(hydroxymethyl)-3-methylbutanal?
The InChIKey is TXXBBTVHUKZMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O3/c1-25(2,15(13-34)14-35)22-9-4-6-16(28-22)11-33-12-21(31-32-33)20-10-19(29-24(27)30-20)17-7-5-8-18(26)23(17)36-3/h4-10,12-13,15,35H,11,14H2,1-3H3,(H2,27,29,30).
What are the key properties of 3-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-2-(hydroxymethyl)-3-methylbutanal?
3-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-2-(hydroxymethyl)-3-methylbutanal has a molecular weight of 491.53 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-2-(hydroxymethyl)-3-methylbutanal is sourced from PubChem (CID 135255915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).