2-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-1H-indole-6-carboxylic acid

C25H21FN4O2S — CID 135380143

About 2-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-1H-indole-6-carboxylic acid

2-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-1H-indole-6-carboxylic acid (PubChem CID 135380143) has the molecular formula C25H21FN4O2S and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-1H-indole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-1H-indole-6-carboxylic acid
• PubChem CID: 135380143
• Molecular Formula: C25H21FN4O2S
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.14
• IUPAC Name: 2-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-1H-indole-6-carboxylic acid
• SMILES: Cc1sc2c(C)cc(F)cc2c1CCNc1cc(-c2cc3ccc(C(=O)O)cc3[nH]2)ncn1
• InChI: InChI=1S/C25H21FN4O2S/c1-13-7-17(26)10-19-18(14(2)33-24(13)19)5-6-27-23-11-21(28-12-29-23)22-8-15-3-4-16(25(31)32)9-20(15)30-22/h3-4,7-12,30H,5-6H2,1-2H3,(H,31,32)(H,27,28,29)
• InChIKey: FUDCJKZNCNLHKP-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-1H-indole-6-carboxylic acid?

The IUPAC name of 2-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-1H-indole-6-carboxylic acid (CID 135380143) is 2-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-1H-indole-6-carboxylic acid.

What is the SMILES notation for 2-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-1H-indole-6-carboxylic acid?

The canonical SMILES for 2-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-1H-indole-6-carboxylic acid is Cc1sc2c(C)cc(F)cc2c1CCNc1cc(-c2cc3ccc(C(=O)O)cc3[nH]2)ncn1.

What is the InChIKey of 2-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-1H-indole-6-carboxylic acid?

The InChIKey is FUDCJKZNCNLHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O2S/c1-13-7-17(26)10-19-18(14(2)33-24(13)19)5-6-27-23-11-21(28-12-29-23)22-8-15-3-4-16(25(31)32)9-20(15)30-22/h3-4,7-12,30H,5-6H2,1-2H3,(H,31,32)(H,27,28,29).

What are the key properties of 2-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-1H-indole-6-carboxylic acid?

2-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-1H-indole-6-carboxylic acid has a molecular weight of 460.53 g/mol, XLogP of 5.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-1H-indole-6-carboxylic acid is sourced from PubChem (CID 135380143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).