4-[4-amino-5-(2-thiophen-2-ylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid

C25H22N6O2S — CID 91020872

IUPAC4-[4-amino-5-(2-thiophen-2-ylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
SMILESNc1ncnn2c(C3CCC(C(=O)O)CC3)nc(-c3ccc4ccc(-c5cccs5)nc4c3)c12
InChIInChI=1S/C25H22N6O2S/c26-23-22-21(17-8-3-14-9-10-18(29-19(14)12-17)20-2-1-11-34-20)30-24(31(22)28-13-27-23)15-4-6-16(7-5-15)25(32)33/h1-3,8-13,15-16H,4-7H2,(H,32,33)(H2,26,27,28)
InChIKeyXLENVUOMZBQBEC-UHFFFAOYSA-N
MW470.56 g/mol
LogP5.01
Rot. Bonds4

About 4-[4-amino-5-(2-thiophen-2-ylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid

4-[4-amino-5-(2-thiophen-2-ylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 91020872) has the molecular formula C25H22N6O2S and a molecular weight of 470.56 g/mol. Its IUPAC name is 4-[4-amino-5-(2-thiophen-2-ylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-amino-5-(2-thiophen-2-ylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
PubChem CID91020872
Molecular FormulaC25H22N6O2S
Molecular Weight470.56 g/mol
Exact Mass470.15
IUPAC Name4-[4-amino-5-(2-thiophen-2-ylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
SMILESNc1ncnn2c(C3CCC(C(=O)O)CC3)nc(-c3ccc4ccc(-c5cccs5)nc4c3)c12
InChIInChI=1S/C25H22N6O2S/c26-23-22-21(17-8-3-14-9-10-18(29-19(14)12-17)20-2-1-11-34-20)30-24(31(22)28-13-27-23)15-4-6-16(7-5-15)25(32)33/h1-3,8-13,15-16H,4-7H2,(H,32,33)(H2,26,27,28)
InChIKeyXLENVUOMZBQBEC-UHFFFAOYSA-N
XLogP5.01
TPSA119.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.56
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-amino-5-(2-thiophen-2-ylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

Methyl 4-[4-amino-5-[7-(trifluoromethyl)-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
CID 45376272
4-[4-Amino-5-[7-(trifluoromethyl)-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
CID 45376926
4-[4-Amino-5-[7-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
CID 67574502
4-[4-Amino-5-[7-(trifluoromethyl)-6,7-dihydro-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
CID 71036111
4-[7-Amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
CID 121419686
3-[4-[6-(Thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid
CID 126474056
2-[4-[4-(7-Amino-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid
CID 25123453
4-[4-amino-5-(1H-indol-6-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
CID 45376277
4-[4-Amino-5-(1-methylindol-6-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
CID 45376797
4-[4-Amino-5-(7-methyl-1-benzothiophen-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
CID 45377754
3-Amino-1-methyl-3-[4-(2-prop-1-en-2-yl-7-thiophen-2-ylpyrazolo[1,5-a]pteridin-8-yl)phenyl]cyclobutan-1-ol
CID 58034513
3-[4-Amino-3-(2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol
CID 66675607

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-(2-thiophen-2-ylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-amino-5-(2-thiophen-2-ylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (CID 91020872) is 4-[4-amino-5-(2-thiophen-2-ylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-amino-5-(2-thiophen-2-ylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-amino-5-(2-thiophen-2-ylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid is Nc1ncnn2c(C3CCC(C(=O)O)CC3)nc(-c3ccc4ccc(-c5cccs5)nc4c3)c12.
What is the InChIKey of 4-[4-amino-5-(2-thiophen-2-ylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The InChIKey is XLENVUOMZBQBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2S/c26-23-22-21(17-8-3-14-9-10-18(29-19(14)12-17)20-2-1-11-34-20)30-24(31(22)28-13-27-23)15-4-6-16(7-5-15)25(32)33/h1-3,8-13,15-16H,4-7H2,(H,32,33)(H2,26,27,28).
What are the key properties of 4-[4-amino-5-(2-thiophen-2-ylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
4-[4-amino-5-(2-thiophen-2-ylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 470.56 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-(2-thiophen-2-ylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 91020872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).