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

C21H16FN5O3S — CID 156760031

IUPAC5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-3-carboxylic acid
SMILESCOc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2cc(C(=O)O)cs2)ncn1
InChIInChI=1S/C21H16FN5O3S/c1-30-17-3-2-15(22)20-14(17)7-13(9-23)27(20)5-4-24-19-8-16(25-11-26-19)18-6-12(10-31-18)21(28)29/h2-3,6-8,10-11H,4-5H2,1H3,(H,28,29)(H,24,25,26)
InChIKeyOOKULCLPHCQJDD-UHFFFAOYSA-N
MW437.46 g/mol
LogP3.99
Rot. Bonds7

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

5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-3-carboxylic acid (PubChem CID 156760031) has the molecular formula C21H16FN5O3S and a molecular weight of 437.46 g/mol. Its IUPAC name is 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-3-carboxylic acid
PubChem CID156760031
Molecular FormulaC21H16FN5O3S
Molecular Weight437.46 g/mol
Exact Mass437.10
IUPAC Name5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-3-carboxylic acid
SMILESCOc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2cc(C(=O)O)cs2)ncn1
InChIInChI=1S/C21H16FN5O3S/c1-30-17-3-2-15(22)20-14(17)7-13(9-23)27(20)5-4-24-19-8-16(25-11-26-19)18-6-12(10-31-18)21(28)29/h2-3,6-8,10-11H,4-5H2,1H3,(H,28,29)(H,24,25,26)
InChIKeyOOKULCLPHCQJDD-UHFFFAOYSA-N
XLogP3.99
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]thiophene-3-carboxylic acid?
The IUPAC name of 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-3-carboxylic acid (CID 156760031) is 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-3-carboxylic acid is COc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2cc(C(=O)O)cs2)ncn1.
What is the InChIKey of 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-3-carboxylic acid?
The InChIKey is OOKULCLPHCQJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O3S/c1-30-17-3-2-15(22)20-14(17)7-13(9-23)27(20)5-4-24-19-8-16(25-11-26-19)18-6-12(10-31-18)21(28)29/h2-3,6-8,10-11H,4-5H2,1H3,(H,28,29)(H,24,25,26).
What are the key properties of 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-3-carboxylic acid?
5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-3-carboxylic acid has a molecular weight of 437.46 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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]thiophene-3-carboxylic acid is sourced from PubChem (CID 156760031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).