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

C21H19FN4O4S — CID 135333221

IUPAC5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-hydroxythiophene-2-carboxylic acid
SMILESCOc1ccc(F)c2c1cc(C)n2CCNc1cc(-c2cc(O)c(C(=O)O)s2)ncn1
InChIInChI=1S/C21H19FN4O4S/c1-11-7-12-16(30-2)4-3-13(22)19(12)26(11)6-5-23-18-8-14(24-10-25-18)17-9-15(27)20(31-17)21(28)29/h3-4,7-10,27H,5-6H2,1-2H3,(H,28,29)(H,23,24,25)
InChIKeySOHZTCCGQMPXLN-UHFFFAOYSA-N
MW442.47 g/mol
LogP4.13
Rot. Bonds7

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

5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-hydroxythiophene-2-carboxylic acid (PubChem CID 135333221) has the molecular formula C21H19FN4O4S and a molecular weight of 442.47 g/mol. Its IUPAC name is 5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-hydroxythiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-hydroxythiophene-2-carboxylic acid
PubChem CID135333221
Molecular FormulaC21H19FN4O4S
Molecular Weight442.47 g/mol
Exact Mass442.11
IUPAC Name5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-hydroxythiophene-2-carboxylic acid
SMILESCOc1ccc(F)c2c1cc(C)n2CCNc1cc(-c2cc(O)c(C(=O)O)s2)ncn1
InChIInChI=1S/C21H19FN4O4S/c1-11-7-12-16(30-2)4-3-13(22)19(12)26(11)6-5-23-18-8-14(24-10-25-18)17-9-15(27)20(31-17)21(28)29/h3-4,7-10,27H,5-6H2,1-2H3,(H,28,29)(H,23,24,25)
InChIKeySOHZTCCGQMPXLN-UHFFFAOYSA-N
XLogP4.13
TPSA109.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-hydroxythiophene-2-carboxylic acid?
The IUPAC name of 5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-hydroxythiophene-2-carboxylic acid (CID 135333221) is 5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-hydroxythiophene-2-carboxylic acid.
What is the SMILES notation for 5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-hydroxythiophene-2-carboxylic acid?
The canonical SMILES for 5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-hydroxythiophene-2-carboxylic acid is COc1ccc(F)c2c1cc(C)n2CCNc1cc(-c2cc(O)c(C(=O)O)s2)ncn1.
What is the InChIKey of 5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-hydroxythiophene-2-carboxylic acid?
The InChIKey is SOHZTCCGQMPXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O4S/c1-11-7-12-16(30-2)4-3-13(22)19(12)26(11)6-5-23-18-8-14(24-10-25-18)17-9-15(27)20(31-17)21(28)29/h3-4,7-10,27H,5-6H2,1-2H3,(H,28,29)(H,23,24,25).
What are the key properties of 5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-hydroxythiophene-2-carboxylic acid?
5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-hydroxythiophene-2-carboxylic acid has a molecular weight of 442.47 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-hydroxythiophene-2-carboxylic acid is sourced from PubChem (CID 135333221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).