5-[6-[2-(7-fluoroisoquinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid

C21H14F4N4O2S — CID 152658434

IUPAC5-[6-[2-(7-fluoroisoquinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2cc(NCCc3cc4ccncc4cc3F)ncn2)cc1C(F)(F)F
InChIInChI=1S/C21H14F4N4O2S/c22-15-6-13-9-26-3-1-11(13)5-12(15)2-4-27-18-8-16(28-10-29-18)17-7-14(21(23,24)25)19(32-17)20(30)31/h1,3,5-10H,2,4H2,(H,30,31)(H,27,28,29)
InChIKeyZJAKHDAYDBGGOV-UHFFFAOYSA-N
MW462.43 g/mol
LogP5.26
Rot. Bonds6

About 5-[6-[2-(7-fluoroisoquinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid

5-[6-[2-(7-fluoroisoquinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid (PubChem CID 152658434) has the molecular formula C21H14F4N4O2S and a molecular weight of 462.43 g/mol. Its IUPAC name is 5-[6-[2-(7-fluoroisoquinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-[2-(7-fluoroisoquinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid
PubChem CID152658434
Molecular FormulaC21H14F4N4O2S
Molecular Weight462.43 g/mol
Exact Mass462.08
IUPAC Name5-[6-[2-(7-fluoroisoquinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2cc(NCCc3cc4ccncc4cc3F)ncn2)cc1C(F)(F)F
InChIInChI=1S/C21H14F4N4O2S/c22-15-6-13-9-26-3-1-11(13)5-12(15)2-4-27-18-8-16(28-10-29-18)17-7-14(21(23,24)25)19(32-17)20(30)31/h1,3,5-10H,2,4H2,(H,30,31)(H,27,28,29)
InChIKeyZJAKHDAYDBGGOV-UHFFFAOYSA-N
XLogP5.26
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.43
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(7-fluoroisoquinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-[6-[2-(7-fluoroisoquinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid (CID 152658434) is 5-[6-[2-(7-fluoroisoquinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[6-[2-(7-fluoroisoquinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-[6-[2-(7-fluoroisoquinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid is O=C(O)c1sc(-c2cc(NCCc3cc4ccncc4cc3F)ncn2)cc1C(F)(F)F.
What is the InChIKey of 5-[6-[2-(7-fluoroisoquinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid?
The InChIKey is ZJAKHDAYDBGGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N4O2S/c22-15-6-13-9-26-3-1-11(13)5-12(15)2-4-27-18-8-16(28-10-29-18)17-7-14(21(23,24)25)19(32-17)20(30)31/h1,3,5-10H,2,4H2,(H,30,31)(H,27,28,29).
What are the key properties of 5-[6-[2-(7-fluoroisoquinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid?
5-[6-[2-(7-fluoroisoquinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid has a molecular weight of 462.43 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-(7-fluoroisoquinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 152658434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).