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

C22H21FN4O3S — CID 135381473

IUPAC3-ethoxy-5-[6-[2-(6-fluoro-1-methylindol-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3cc4ccn(C)c4cc3F)ncn2)sc1C(=O)O
InChIInChI=1S/C22H21FN4O3S/c1-3-30-18-11-19(31-21(18)22(28)29)16-10-20(26-12-25-16)24-6-4-13-8-14-5-7-27(2)17(14)9-15(13)23/h5,7-12H,3-4,6H2,1-2H3,(H,28,29)(H,24,25,26)
InChIKeyPJXJVURYUNWLCC-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.59
Rot. Bonds8

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

3-ethoxy-5-[6-[2-(6-fluoro-1-methylindol-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid (PubChem CID 135381473) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-ethoxy-5-[6-[2-(6-fluoro-1-methylindol-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-5-[6-[2-(6-fluoro-1-methylindol-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
PubChem CID135381473
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Name3-ethoxy-5-[6-[2-(6-fluoro-1-methylindol-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3cc4ccn(C)c4cc3F)ncn2)sc1C(=O)O
InChIInChI=1S/C22H21FN4O3S/c1-3-30-18-11-19(31-21(18)22(28)29)16-10-20(26-12-25-16)24-6-4-13-8-14-5-7-27(2)17(14)9-15(13)23/h5,7-12H,3-4,6H2,1-2H3,(H,28,29)(H,24,25,26)
InChIKeyPJXJVURYUNWLCC-UHFFFAOYSA-N
XLogP4.59
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

US11839613, Example 362
CID 135382109
US11839613, Example 367
CID 135382225
US11839613, Example 454
CID 135380117
US11839613, Example 361
CID 135381275
US11839613, Example 69
CID 135381322
US11839613, Example 453
CID 135381459
US11839613, Example 3
CID 135381486
US11839613, Example 66
CID 135381527
US11839613, Example 449
CID 135381647
US11839613, Example 365
CID 135381662
US11839613, Example 366
CID 135381981
US11839613, Example 13
CID 135382103

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-[6-[2-(6-fluoro-1-methylindol-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The IUPAC name of 3-ethoxy-5-[6-[2-(6-fluoro-1-methylindol-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid (CID 135381473) is 3-ethoxy-5-[6-[2-(6-fluoro-1-methylindol-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-ethoxy-5-[6-[2-(6-fluoro-1-methylindol-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-ethoxy-5-[6-[2-(6-fluoro-1-methylindol-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid is CCOc1cc(-c2cc(NCCc3cc4ccn(C)c4cc3F)ncn2)sc1C(=O)O.
What is the InChIKey of 3-ethoxy-5-[6-[2-(6-fluoro-1-methylindol-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The InChIKey is PJXJVURYUNWLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-3-30-18-11-19(31-21(18)22(28)29)16-10-20(26-12-25-16)24-6-4-13-8-14-5-7-27(2)17(14)9-15(13)23/h5,7-12H,3-4,6H2,1-2H3,(H,28,29)(H,24,25,26).
What are the key properties of 3-ethoxy-5-[6-[2-(6-fluoro-1-methylindol-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
3-ethoxy-5-[6-[2-(6-fluoro-1-methylindol-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid has a molecular weight of 440.50 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-[6-[2-(6-fluoro-1-methylindol-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 135381473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).