2-tert-butyl-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid

C27H29FN4O3 — CID 156759917

About 2-tert-butyl-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid

2-tert-butyl-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid (PubChem CID 156759917) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is 2-tert-butyl-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid
• PubChem CID: 156759917
• Molecular Formula: C27H29FN4O3
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.22
• IUPAC Name: 2-tert-butyl-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid
• SMILES: COc1ccc(F)c2c1cc(C)n2CCNc1cc(-c2ccc(C(=O)O)c(C(C)(C)C)c2)ncn1
• InChI: InChI=1S/C27H29FN4O3/c1-16-12-19-23(35-5)9-8-21(28)25(19)32(16)11-10-29-24-14-22(30-15-31-24)17-6-7-18(26(33)34)20(13-17)27(2,3)4/h6-9,12-15H,10-11H2,1-5H3,(H,33,34)(H,29,30,31)
• InChIKey: UFLNXXPPRPFPTE-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 89.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid?

The IUPAC name of 2-tert-butyl-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid (CID 156759917) is 2-tert-butyl-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid.

What is the SMILES notation for 2-tert-butyl-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid?

The canonical SMILES for 2-tert-butyl-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid is COc1ccc(F)c2c1cc(C)n2CCNc1cc(-c2ccc(C(=O)O)c(C(C)(C)C)c2)ncn1.

What is the InChIKey of 2-tert-butyl-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid?

The InChIKey is UFLNXXPPRPFPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-16-12-19-23(35-5)9-8-21(28)25(19)32(16)11-10-29-24-14-22(30-15-31-24)17-6-7-18(26(33)34)20(13-17)27(2,3)4/h6-9,12-15H,10-11H2,1-5H3,(H,33,34)(H,29,30,31).

What are the key properties of 2-tert-butyl-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid?

2-tert-butyl-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid has a molecular weight of 476.55 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 156759917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).