3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid

C23H23FN4O4S — CID 135333501

IUPAC3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)ccc(F)c43)ncn2)sc1C(=O)O
InChIInChI=1S/C23H23FN4O4S/c1-4-32-18-11-19(33-22(18)23(29)30)16-10-20(27-12-26-16)25-7-8-28-13(2)9-14-17(31-3)6-5-15(24)21(14)28/h5-6,9-12H,4,7-8H2,1-3H3,(H,29,30)(H,25,26,27)
InChIKeyHFUZKDYPJMSRBT-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.82
Rot. Bonds9

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

3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid (PubChem CID 135333501) has the molecular formula C23H23FN4O4S and a molecular weight of 470.53 g/mol. Its IUPAC name is 3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
PubChem CID135333501
Molecular FormulaC23H23FN4O4S
Molecular Weight470.53 g/mol
Exact Mass470.14
IUPAC Name3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)ccc(F)c43)ncn2)sc1C(=O)O
InChIInChI=1S/C23H23FN4O4S/c1-4-32-18-11-19(33-22(18)23(29)30)16-10-20(27-12-26-16)25-7-8-28-13(2)9-14-17(31-3)6-5-15(24)21(14)28/h5-6,9-12H,4,7-8H2,1-3H3,(H,29,30)(H,25,26,27)
InChIKeyHFUZKDYPJMSRBT-UHFFFAOYSA-N
XLogP4.82
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The IUPAC name of 3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid (CID 135333501) is 3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid is CCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)ccc(F)c43)ncn2)sc1C(=O)O.
What is the InChIKey of 3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The InChIKey is HFUZKDYPJMSRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O4S/c1-4-32-18-11-19(33-22(18)23(29)30)16-10-20(27-12-26-16)25-7-8-28-13(2)9-14-17(31-3)6-5-15(24)21(14)28/h5-6,9-12H,4,7-8H2,1-3H3,(H,29,30)(H,25,26,27).
What are the key properties of 3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid has a molecular weight of 470.53 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 135333501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).