5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid

C23H20FN5O4S — CID 135333174

IUPAC5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCn3c(C#N)cc4c(OC)ccc(F)c43)ncn2)sc1C(=O)O
InChIInChI=1S/C23H20FN5O4S/c1-3-33-18-10-19(34-22(18)23(30)31)16-9-20(28-12-27-16)26-6-7-29-13(11-25)8-14-17(32-2)5-4-15(24)21(14)29/h4-5,8-10,12H,3,6-7H2,1-2H3,(H,30,31)(H,26,27,28)
InChIKeyUIRRBSPUIYGBOF-UHFFFAOYSA-N
MW481.51 g/mol
LogP4.39
Rot. Bonds9

About 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid

5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid (PubChem CID 135333174) has the molecular formula C23H20FN5O4S and a molecular weight of 481.51 g/mol. Its IUPAC name is 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
PubChem CID135333174
Molecular FormulaC23H20FN5O4S
Molecular Weight481.51 g/mol
Exact Mass481.12
IUPAC Name5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCn3c(C#N)cc4c(OC)ccc(F)c43)ncn2)sc1C(=O)O
InChIInChI=1S/C23H20FN5O4S/c1-3-33-18-10-19(34-22(18)23(30)31)16-9-20(28-12-27-16)26-6-7-29-13(11-25)8-14-17(32-2)5-4-15(24)21(14)29/h4-5,8-10,12H,3,6-7H2,1-2H3,(H,30,31)(H,26,27,28)
InChIKeyUIRRBSPUIYGBOF-UHFFFAOYSA-N
XLogP4.39
TPSA122.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
The IUPAC name of 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid (CID 135333174) is 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid.
What is the SMILES notation for 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
The canonical SMILES for 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid is CCOc1cc(-c2cc(NCCn3c(C#N)cc4c(OC)ccc(F)c43)ncn2)sc1C(=O)O.
What is the InChIKey of 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
The InChIKey is UIRRBSPUIYGBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O4S/c1-3-33-18-10-19(34-22(18)23(30)31)16-9-20(28-12-27-16)26-6-7-29-13(11-25)8-14-17(32-2)5-4-15(24)21(14)29/h4-5,8-10,12H,3,6-7H2,1-2H3,(H,30,31)(H,26,27,28).
What are the key properties of 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid has a molecular weight of 481.51 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid is sourced from PubChem (CID 135333174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).