5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-propan-2-yloxythiophene-2-carboxylic acid

C24H22FN5O4S — CID 135333578

IUPAC5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-propan-2-yloxythiophene-2-carboxylic acid
SMILESCOc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2cc(OC(C)C)c(C(=O)O)s2)ncn1
InChIInChI=1S/C24H22FN5O4S/c1-13(2)34-19-10-20(35-23(19)24(31)32)17-9-21(29-12-28-17)27-6-7-30-14(11-26)8-15-18(33-3)5-4-16(25)22(15)30/h4-5,8-10,12-13H,6-7H2,1-3H3,(H,31,32)(H,27,28,29)
InChIKeyQJSNBTYXZIFGID-UHFFFAOYSA-N
MW495.54 g/mol
LogP4.78
Rot. Bonds9

About 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-propan-2-yloxythiophene-2-carboxylic acid

5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-propan-2-yloxythiophene-2-carboxylic acid (PubChem CID 135333578) has the molecular formula C24H22FN5O4S and a molecular weight of 495.54 g/mol. Its IUPAC name is 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-propan-2-yloxythiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-propan-2-yloxythiophene-2-carboxylic acid
PubChem CID135333578
Molecular FormulaC24H22FN5O4S
Molecular Weight495.54 g/mol
Exact Mass495.14
IUPAC Name5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-propan-2-yloxythiophene-2-carboxylic acid
SMILESCOc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2cc(OC(C)C)c(C(=O)O)s2)ncn1
InChIInChI=1S/C24H22FN5O4S/c1-13(2)34-19-10-20(35-23(19)24(31)32)17-9-21(29-12-28-17)27-6-7-30-14(11-26)8-15-18(33-3)5-4-16(25)22(15)30/h4-5,8-10,12-13H,6-7H2,1-3H3,(H,31,32)(H,27,28,29)
InChIKeyQJSNBTYXZIFGID-UHFFFAOYSA-N
XLogP4.78
TPSA122.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-propan-2-yloxythiophene-2-carboxylic acid?
The IUPAC name of 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-propan-2-yloxythiophene-2-carboxylic acid (CID 135333578) is 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-propan-2-yloxythiophene-2-carboxylic acid.
What is the SMILES notation for 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-propan-2-yloxythiophene-2-carboxylic acid?
The canonical SMILES for 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-propan-2-yloxythiophene-2-carboxylic acid is COc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2cc(OC(C)C)c(C(=O)O)s2)ncn1.
What is the InChIKey of 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-propan-2-yloxythiophene-2-carboxylic acid?
The InChIKey is QJSNBTYXZIFGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O4S/c1-13(2)34-19-10-20(35-23(19)24(31)32)17-9-21(29-12-28-17)27-6-7-30-14(11-26)8-15-18(33-3)5-4-16(25)22(15)30/h4-5,8-10,12-13H,6-7H2,1-3H3,(H,31,32)(H,27,28,29).
What are the key properties of 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-propan-2-yloxythiophene-2-carboxylic acid?
5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-propan-2-yloxythiophene-2-carboxylic acid has a molecular weight of 495.54 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-propan-2-yloxythiophene-2-carboxylic acid is sourced from PubChem (CID 135333578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).