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

C22H18FN5O3S — CID 135333123

IUPAC5-[6-[2-(2-cyano-7-fluoroindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCn3c(C#N)cc4cccc(F)c43)ncn2)sc1C(=O)O
InChIInChI=1S/C22H18FN5O3S/c1-2-31-17-10-18(32-21(17)22(29)30)16-9-19(27-12-26-16)25-6-7-28-14(11-24)8-13-4-3-5-15(23)20(13)28/h3-5,8-10,12H,2,6-7H2,1H3,(H,29,30)(H,25,26,27)
InChIKeyZFNUSHSRIPFKKQ-UHFFFAOYSA-N
MW451.48 g/mol
LogP4.38
Rot. Bonds8

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

5-[6-[2-(2-cyano-7-fluoroindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid (PubChem CID 135333123) has the molecular formula C22H18FN5O3S and a molecular weight of 451.48 g/mol. Its IUPAC name is 5-[6-[2-(2-cyano-7-fluoroindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-[2-(2-cyano-7-fluoroindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
PubChem CID135333123
Molecular FormulaC22H18FN5O3S
Molecular Weight451.48 g/mol
Exact Mass451.11
IUPAC Name5-[6-[2-(2-cyano-7-fluoroindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCn3c(C#N)cc4cccc(F)c43)ncn2)sc1C(=O)O
InChIInChI=1S/C22H18FN5O3S/c1-2-31-17-10-18(32-21(17)22(29)30)16-9-19(27-12-26-16)25-6-7-28-14(11-24)8-13-4-3-5-15(23)20(13)28/h3-5,8-10,12H,2,6-7H2,1H3,(H,29,30)(H,25,26,27)
InChIKeyZFNUSHSRIPFKKQ-UHFFFAOYSA-N
XLogP4.38
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.38
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-fluoroindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
The IUPAC name of 5-[6-[2-(2-cyano-7-fluoroindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid (CID 135333123) is 5-[6-[2-(2-cyano-7-fluoroindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid.
What is the SMILES notation for 5-[6-[2-(2-cyano-7-fluoroindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
The canonical SMILES for 5-[6-[2-(2-cyano-7-fluoroindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid is CCOc1cc(-c2cc(NCCn3c(C#N)cc4cccc(F)c43)ncn2)sc1C(=O)O.
What is the InChIKey of 5-[6-[2-(2-cyano-7-fluoroindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
The InChIKey is ZFNUSHSRIPFKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O3S/c1-2-31-17-10-18(32-21(17)22(29)30)16-9-19(27-12-26-16)25-6-7-28-14(11-24)8-13-4-3-5-15(23)20(13)28/h3-5,8-10,12H,2,6-7H2,1H3,(H,29,30)(H,25,26,27).
What are the key properties of 5-[6-[2-(2-cyano-7-fluoroindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
5-[6-[2-(2-cyano-7-fluoroindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid has a molecular weight of 451.48 g/mol, XLogP of 4.38, 8 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-fluoroindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid is sourced from PubChem (CID 135333123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).