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

C24H18FN7S — CID 57445117

IUPAC5-fluoro-4-[7-(1H-indol-4-yl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
SMILESFc1cnc(NCCn2ccnn2)nc1-c1cc2cccc(-c3cccc4[nH]ccc34)c2s1
InChIInChI=1S/C24H18FN7S/c25-19-14-28-24(27-9-11-32-12-10-29-31-32)30-22(19)21-13-15-3-1-5-18(23(15)33-21)16-4-2-6-20-17(16)7-8-26-20/h1-8,10,12-14,26H,9,11H2,(H,27,28,30)
InChIKeyPWGZLNMCHXKKLG-UHFFFAOYSA-N
MW455.52 g/mol
LogP5.35
Rot. Bonds6

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

5-fluoro-4-[7-(1H-indol-4-yl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine (PubChem CID 57445117) has the molecular formula C24H18FN7S and a molecular weight of 455.52 g/mol. Its IUPAC name is 5-fluoro-4-[7-(1H-indol-4-yl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-[7-(1H-indol-4-yl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
PubChem CID57445117
Molecular FormulaC24H18FN7S
Molecular Weight455.52 g/mol
Exact Mass455.13
IUPAC Name5-fluoro-4-[7-(1H-indol-4-yl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
SMILESFc1cnc(NCCn2ccnn2)nc1-c1cc2cccc(-c3cccc4[nH]ccc34)c2s1
InChIInChI=1S/C24H18FN7S/c25-19-14-28-24(27-9-11-32-12-10-29-31-32)30-22(19)21-13-15-3-1-5-18(23(15)33-21)16-4-2-6-20-17(16)7-8-26-20/h1-8,10,12-14,26H,9,11H2,(H,27,28,30)
InChIKeyPWGZLNMCHXKKLG-UHFFFAOYSA-N
XLogP5.35
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[7-(1H-indol-4-yl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-[7-(1H-indol-4-yl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine (CID 57445117) is 5-fluoro-4-[7-(1H-indol-4-yl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-[7-(1H-indol-4-yl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-[7-(1H-indol-4-yl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine is Fc1cnc(NCCn2ccnn2)nc1-c1cc2cccc(-c3cccc4[nH]ccc34)c2s1.
What is the InChIKey of 5-fluoro-4-[7-(1H-indol-4-yl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?
The InChIKey is PWGZLNMCHXKKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN7S/c25-19-14-28-24(27-9-11-32-12-10-29-31-32)30-22(19)21-13-15-3-1-5-18(23(15)33-21)16-4-2-6-20-17(16)7-8-26-20/h1-8,10,12-14,26H,9,11H2,(H,27,28,30).
What are the key properties of 5-fluoro-4-[7-(1H-indol-4-yl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?
5-fluoro-4-[7-(1H-indol-4-yl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine has a molecular weight of 455.52 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[7-(1H-indol-4-yl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 57445117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).