5-[6-(2-quinolin-8-ylethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid

C21H15F3N4O2S — CID 156759065

IUPAC5-[6-(2-quinolin-8-ylethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2cc(NCCc3cccc4cccnc34)ncn2)cc1C(F)(F)F
InChIInChI=1S/C21H15F3N4O2S/c22-21(23,24)14-9-16(31-19(14)20(29)30)15-10-17(28-11-27-15)25-8-6-13-4-1-3-12-5-2-7-26-18(12)13/h1-5,7,9-11H,6,8H2,(H,29,30)(H,25,27,28)
InChIKeyMMYYJOMUDDKZEQ-UHFFFAOYSA-N
MW444.44 g/mol
LogP5.12
Rot. Bonds6

About 5-[6-(2-quinolin-8-ylethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid

5-[6-(2-quinolin-8-ylethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid (PubChem CID 156759065) has the molecular formula C21H15F3N4O2S and a molecular weight of 444.44 g/mol. Its IUPAC name is 5-[6-(2-quinolin-8-ylethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-(2-quinolin-8-ylethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid
PubChem CID156759065
Molecular FormulaC21H15F3N4O2S
Molecular Weight444.44 g/mol
Exact Mass444.09
IUPAC Name5-[6-(2-quinolin-8-ylethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2cc(NCCc3cccc4cccnc34)ncn2)cc1C(F)(F)F
InChIInChI=1S/C21H15F3N4O2S/c22-21(23,24)14-9-16(31-19(14)20(29)30)15-10-17(28-11-27-15)25-8-6-13-4-1-3-12-5-2-7-26-18(12)13/h1-5,7,9-11H,6,8H2,(H,29,30)(H,25,27,28)
InChIKeyMMYYJOMUDDKZEQ-UHFFFAOYSA-N
XLogP5.12
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.44
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-((2-(2-Aminopyrimidin-4-yl)-3-methylbenzo[b]thiophen-5-yl)methyl)benzoic acid
CID 24878617
3-(4-(Benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)benzoic acid
CID 44406487
3-[[5-[4-[4-(Trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]thiophen-2-yl]methylamino]benzoic acid
CID 53303488
4-(Pyridin-3-ylmethylamino)thieno[3,2-c]quinoline-7-carboxylic acid
CID 57500665
4-(Pyridin-4-ylmethylamino)thieno[3,2-c]quinoline-7-carboxylic acid
CID 57664048
4-(Pyridin-2-ylmethylamino)thieno[3,2-c]quinoline-7-carboxylic acid
CID 57664201
US9969726, Example 80
CID 118577330
US10030016, Example 7.23.1
CID 122695223
US11839613, Example 69
CID 135381322
US11839613, Example 86
CID 149959578
US11839613, Example 72
CID 150304975
US11839613, Example 356
CID 150567175

Frequently Asked Questions

What is the IUPAC name of 5-[6-(2-quinolin-8-ylethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-[6-(2-quinolin-8-ylethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid (CID 156759065) is 5-[6-(2-quinolin-8-ylethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[6-(2-quinolin-8-ylethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-[6-(2-quinolin-8-ylethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid is O=C(O)c1sc(-c2cc(NCCc3cccc4cccnc34)ncn2)cc1C(F)(F)F.
What is the InChIKey of 5-[6-(2-quinolin-8-ylethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid?
The InChIKey is MMYYJOMUDDKZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2S/c22-21(23,24)14-9-16(31-19(14)20(29)30)15-10-17(28-11-27-15)25-8-6-13-4-1-3-12-5-2-7-26-18(12)13/h1-5,7,9-11H,6,8H2,(H,29,30)(H,25,27,28).
What are the key properties of 5-[6-(2-quinolin-8-ylethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid?
5-[6-(2-quinolin-8-ylethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid has a molecular weight of 444.44 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2-quinolin-8-ylethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 156759065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).