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5-[6-[2-(5-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethylthiophene-2-carboxylic acid

C22H20ClFN4O2S — CID 156759878

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[6-[2-(5-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethylthiophene-2-carboxylic acid
SMILESCCc1cc(-c2cc(NCCn3c(C)cc4cc(Cl)cc(F)c43)ncn2)sc1C(=O)O
InChIInChI=1S/C22H20ClFN4O2S/c1-3-13-8-18(31-21(13)22(29)30)17-10-19(27-11-26-17)25-4-5-28-12(2)6-14-7-15(23)9-16(24)20(14)28/h6-11H,3-5H2,1-2H3,(H,29,30)(H,25,26,27)
InChIKeyPYHOLKABTDVVSS-UHFFFAOYSA-N
MW458.95 g/mol
LogP5.63
Rot. Bonds7

About 5-[6-[2-(5-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethylthiophene-2-carboxylic acid

5-[6-[2-(5-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethylthiophene-2-carboxylic acid (PubChem CID 156759878) has the molecular formula C22H20ClFN4O2S and a molecular weight of 458.95 g/mol. Its IUPAC name is 5-[6-[2-(5-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-[2-(5-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethylthiophene-2-carboxylic acid
PubChem CID156759878
Molecular FormulaC22H20ClFN4O2S
Molecular Weight458.95 g/mol
Exact Mass458.10
IUPAC Name5-[6-[2-(5-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethylthiophene-2-carboxylic acid
SMILESCCc1cc(-c2cc(NCCn3c(C)cc4cc(Cl)cc(F)c43)ncn2)sc1C(=O)O
InChIInChI=1S/C22H20ClFN4O2S/c1-3-13-8-18(31-21(13)22(29)30)17-10-19(27-11-26-17)25-4-5-28-12(2)6-14-7-15(23)9-16(24)20(14)28/h6-11H,3-5H2,1-2H3,(H,29,30)(H,25,26,27)
InChIKeyPYHOLKABTDVVSS-UHFFFAOYSA-N
XLogP5.63
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.95
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(5-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethylthiophene-2-carboxylic acid?
The IUPAC name of 5-[6-[2-(5-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethylthiophene-2-carboxylic acid (CID 156759878) is 5-[6-[2-(5-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[6-[2-(5-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[6-[2-(5-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethylthiophene-2-carboxylic acid is CCc1cc(-c2cc(NCCn3c(C)cc4cc(Cl)cc(F)c43)ncn2)sc1C(=O)O.
What is the InChIKey of 5-[6-[2-(5-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethylthiophene-2-carboxylic acid?
The InChIKey is PYHOLKABTDVVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O2S/c1-3-13-8-18(31-21(13)22(29)30)17-10-19(27-11-26-17)25-4-5-28-12(2)6-14-7-15(23)9-16(24)20(14)28/h6-11H,3-5H2,1-2H3,(H,29,30)(H,25,26,27).
What are the key properties of 5-[6-[2-(5-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethylthiophene-2-carboxylic acid?
5-[6-[2-(5-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethylthiophene-2-carboxylic acid has a molecular weight of 458.95 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-(5-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethylthiophene-2-carboxylic acid is sourced from PubChem (CID 156759878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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