3-[4-amino-5-(8-fluoro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methylcyclobutan-1-ol

C25H21FN6O — CID 53319267

IUPAC3-[4-amino-5-(8-fluoro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methylcyclobutan-1-ol
SMILESCC1(O)CC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3F)c3c(N)ncnn23)C1
InChIInChI=1S/C25H21FN6O/c1-25(33)11-16(12-25)24-31-21(22-23(27)28-13-29-32(22)24)17-9-7-15-8-10-18(30-20(15)19(17)26)14-5-3-2-4-6-14/h2-10,13,16,33H,11-12H2,1H3,(H2,27,28,29)
InChIKeySCJMHNYQTKWNRD-UHFFFAOYSA-N
MW440.48 g/mol
LogP4.36
Rot. Bonds3

About 3-[4-amino-5-(8-fluoro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methylcyclobutan-1-ol

3-[4-amino-5-(8-fluoro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methylcyclobutan-1-ol (PubChem CID 53319267) has the molecular formula C25H21FN6O and a molecular weight of 440.48 g/mol. Its IUPAC name is 3-[4-amino-5-(8-fluoro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methylcyclobutan-1-ol.

Molecular Properties

Compound Name3-[4-amino-5-(8-fluoro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methylcyclobutan-1-ol
PubChem CID53319267
Molecular FormulaC25H21FN6O
Molecular Weight440.48 g/mol
Exact Mass440.18
IUPAC Name3-[4-amino-5-(8-fluoro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methylcyclobutan-1-ol
SMILESCC1(O)CC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3F)c3c(N)ncnn23)C1
InChIInChI=1S/C25H21FN6O/c1-25(33)11-16(12-25)24-31-21(22-23(27)28-13-29-32(22)24)17-9-7-15-8-10-18(30-20(15)19(17)26)14-5-3-2-4-6-14/h2-10,13,16,33H,11-12H2,1H3,(H2,27,28,29)
InChIKeySCJMHNYQTKWNRD-UHFFFAOYSA-N
XLogP4.36
TPSA102.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-(8-fluoro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methylcyclobutan-1-ol?
The IUPAC name of 3-[4-amino-5-(8-fluoro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methylcyclobutan-1-ol (CID 53319267) is 3-[4-amino-5-(8-fluoro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methylcyclobutan-1-ol.
What is the SMILES notation for 3-[4-amino-5-(8-fluoro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methylcyclobutan-1-ol?
The canonical SMILES for 3-[4-amino-5-(8-fluoro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methylcyclobutan-1-ol is CC1(O)CC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3F)c3c(N)ncnn23)C1.
What is the InChIKey of 3-[4-amino-5-(8-fluoro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methylcyclobutan-1-ol?
The InChIKey is SCJMHNYQTKWNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O/c1-25(33)11-16(12-25)24-31-21(22-23(27)28-13-29-32(22)24)17-9-7-15-8-10-18(30-20(15)19(17)26)14-5-3-2-4-6-14/h2-10,13,16,33H,11-12H2,1H3,(H2,27,28,29).
What are the key properties of 3-[4-amino-5-(8-fluoro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methylcyclobutan-1-ol?
3-[4-amino-5-(8-fluoro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methylcyclobutan-1-ol has a molecular weight of 440.48 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-(8-fluoro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 53319267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).