5-fluoro-4-(7-quinolin-8-yl-1-benzothiophen-2-yl)-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine

C25H18FN7S — CID 57445118

IUPAC5-fluoro-4-(7-quinolin-8-yl-1-benzothiophen-2-yl)-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
SMILESFc1cnc(NCCn2ccnn2)nc1-c1cc2cccc(-c3cccc4cccnc34)c2s1
InChIInChI=1S/C25H18FN7S/c26-20-15-29-25(28-10-12-33-13-11-30-32-33)31-23(20)21-14-17-5-2-8-19(24(17)34-21)18-7-1-4-16-6-3-9-27-22(16)18/h1-9,11,13-15H,10,12H2,(H,28,29,31)
InChIKeyYOGPVGDRCFZGIO-UHFFFAOYSA-N
MW467.53 g/mol
LogP5.42
Rot. Bonds6

About 5-fluoro-4-(7-quinolin-8-yl-1-benzothiophen-2-yl)-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine

5-fluoro-4-(7-quinolin-8-yl-1-benzothiophen-2-yl)-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine (PubChem CID 57445118) has the molecular formula C25H18FN7S and a molecular weight of 467.53 g/mol. Its IUPAC name is 5-fluoro-4-(7-quinolin-8-yl-1-benzothiophen-2-yl)-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(7-quinolin-8-yl-1-benzothiophen-2-yl)-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
PubChem CID57445118
Molecular FormulaC25H18FN7S
Molecular Weight467.53 g/mol
Exact Mass467.13
IUPAC Name5-fluoro-4-(7-quinolin-8-yl-1-benzothiophen-2-yl)-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
SMILESFc1cnc(NCCn2ccnn2)nc1-c1cc2cccc(-c3cccc4cccnc34)c2s1
InChIInChI=1S/C25H18FN7S/c26-20-15-29-25(28-10-12-33-13-11-30-32-33)31-23(20)21-14-17-5-2-8-19(24(17)34-21)18-7-1-4-16-6-3-9-27-22(16)18/h1-9,11,13-15H,10,12H2,(H,28,29,31)
InChIKeyYOGPVGDRCFZGIO-UHFFFAOYSA-N
XLogP5.42
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(7-quinolin-8-yl-1-benzothiophen-2-yl)-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(7-quinolin-8-yl-1-benzothiophen-2-yl)-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine (CID 57445118) is 5-fluoro-4-(7-quinolin-8-yl-1-benzothiophen-2-yl)-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(7-quinolin-8-yl-1-benzothiophen-2-yl)-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(7-quinolin-8-yl-1-benzothiophen-2-yl)-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine is Fc1cnc(NCCn2ccnn2)nc1-c1cc2cccc(-c3cccc4cccnc34)c2s1.
What is the InChIKey of 5-fluoro-4-(7-quinolin-8-yl-1-benzothiophen-2-yl)-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?
The InChIKey is YOGPVGDRCFZGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN7S/c26-20-15-29-25(28-10-12-33-13-11-30-32-33)31-23(20)21-14-17-5-2-8-19(24(17)34-21)18-7-1-4-16-6-3-9-27-22(16)18/h1-9,11,13-15H,10,12H2,(H,28,29,31).
What are the key properties of 5-fluoro-4-(7-quinolin-8-yl-1-benzothiophen-2-yl)-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?
5-fluoro-4-(7-quinolin-8-yl-1-benzothiophen-2-yl)-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine has a molecular weight of 467.53 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(7-quinolin-8-yl-1-benzothiophen-2-yl)-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 57445118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).