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

C22H19N5O3S — CID 135333057

IUPAC5-[6-[2-(2-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCn3c(C#N)cc4ccccc43)ncn2)sc1C(=O)O
InChIInChI=1S/C22H19N5O3S/c1-2-30-18-11-19(31-21(18)22(28)29)16-10-20(26-13-25-16)24-7-8-27-15(12-23)9-14-5-3-4-6-17(14)27/h3-6,9-11,13H,2,7-8H2,1H3,(H,28,29)(H,24,25,26)
InChIKeyZVPVHJUGAJRSKA-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.24
Rot. Bonds8

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

5-[6-[2-(2-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid (PubChem CID 135333057) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is 5-[6-[2-(2-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-[2-(2-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
PubChem CID135333057
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC Name5-[6-[2-(2-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCn3c(C#N)cc4ccccc43)ncn2)sc1C(=O)O
InChIInChI=1S/C22H19N5O3S/c1-2-30-18-11-19(31-21(18)22(28)29)16-10-20(26-13-25-16)24-7-8-27-15(12-23)9-14-5-3-4-6-17(14)27/h3-6,9-11,13H,2,7-8H2,1H3,(H,28,29)(H,24,25,26)
InChIKeyZVPVHJUGAJRSKA-UHFFFAOYSA-N
XLogP4.24
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.24
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-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
The IUPAC name of 5-[6-[2-(2-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid (CID 135333057) is 5-[6-[2-(2-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid.
What is the SMILES notation for 5-[6-[2-(2-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
The canonical SMILES for 5-[6-[2-(2-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid is CCOc1cc(-c2cc(NCCn3c(C#N)cc4ccccc43)ncn2)sc1C(=O)O.
What is the InChIKey of 5-[6-[2-(2-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
The InChIKey is ZVPVHJUGAJRSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c1-2-30-18-11-19(31-21(18)22(28)29)16-10-20(26-13-25-16)24-7-8-27-15(12-23)9-14-5-3-4-6-17(14)27/h3-6,9-11,13H,2,7-8H2,1H3,(H,28,29)(H,24,25,26).
What are the key properties of 5-[6-[2-(2-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
5-[6-[2-(2-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid has a molecular weight of 433.49 g/mol, XLogP of 4.24, 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-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid is sourced from PubChem (CID 135333057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).