2-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-indole-5-carboxylic acid

C25H19FN6O3 — CID 135333153

IUPAC2-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-indole-5-carboxylic acid
SMILESCOc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2cc3cc(C(=O)O)ccc3[nH]2)ncn1
InChIInChI=1S/C25H19FN6O3/c1-35-22-5-3-18(26)24-17(22)10-16(12-27)32(24)7-6-28-23-11-20(29-13-30-23)21-9-15-8-14(25(33)34)2-4-19(15)31-21/h2-5,8-11,13,31H,6-7H2,1H3,(H,33,34)(H,28,29,30)
InChIKeyLBFFMPHMZJOYAU-UHFFFAOYSA-N
MW470.46 g/mol
LogP4.41
Rot. Bonds7

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

2-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-indole-5-carboxylic acid (PubChem CID 135333153) has the molecular formula C25H19FN6O3 and a molecular weight of 470.46 g/mol. Its IUPAC name is 2-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name2-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-indole-5-carboxylic acid
PubChem CID135333153
Molecular FormulaC25H19FN6O3
Molecular Weight470.46 g/mol
Exact Mass470.15
IUPAC Name2-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-indole-5-carboxylic acid
SMILESCOc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2cc3cc(C(=O)O)ccc3[nH]2)ncn1
InChIInChI=1S/C25H19FN6O3/c1-35-22-5-3-18(26)24-17(22)10-16(12-27)32(24)7-6-28-23-11-20(29-13-30-23)21-9-15-8-14(25(33)34)2-4-19(15)31-21/h2-5,8-11,13,31H,6-7H2,1H3,(H,33,34)(H,28,29,30)
InChIKeyLBFFMPHMZJOYAU-UHFFFAOYSA-N
XLogP4.41
TPSA128.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-indole-5-carboxylic acid?
The IUPAC name of 2-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-indole-5-carboxylic acid (CID 135333153) is 2-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 2-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 2-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-indole-5-carboxylic acid is COc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2cc3cc(C(=O)O)ccc3[nH]2)ncn1.
What is the InChIKey of 2-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-indole-5-carboxylic acid?
The InChIKey is LBFFMPHMZJOYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6O3/c1-35-22-5-3-18(26)24-17(22)10-16(12-27)32(24)7-6-28-23-11-20(29-13-30-23)21-9-15-8-14(25(33)34)2-4-19(15)31-21/h2-5,8-11,13,31H,6-7H2,1H3,(H,33,34)(H,28,29,30).
What are the key properties of 2-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-indole-5-carboxylic acid?
2-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-indole-5-carboxylic acid has a molecular weight of 470.46 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 135333153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).