4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid

C27H30N4O3 — CID 135334091

About 4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid

4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid (PubChem CID 135334091) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid.

Molecular Properties

• Compound Name: 4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
• PubChem CID: 135334091
• Molecular Formula: C27H30N4O3
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.23
• IUPAC Name: 4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
• SMILES: COc1cccc2c1cc(C)n2CCNc1cc(-c2ccc(C(=O)O)c(CC(C)C)c2)ncn1
• InChI: InChI=1S/C27H30N4O3/c1-17(2)12-20-14-19(8-9-21(20)27(32)33)23-15-26(30-16-29-23)28-10-11-31-18(3)13-22-24(31)6-5-7-25(22)34-4/h5-9,13-17H,10-12H2,1-4H3,(H,32,33)(H,28,29,30)
• InChIKey: OLQRVPNUEACJQO-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 89.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid (CID 135334091) is 4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid.

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

The canonical SMILES for 4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid is COc1cccc2c1cc(C)n2CCNc1cc(-c2ccc(C(=O)O)c(CC(C)C)c2)ncn1.

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

The InChIKey is OLQRVPNUEACJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-17(2)12-20-14-19(8-9-21(20)27(32)33)23-15-26(30-16-29-23)28-10-11-31-18(3)13-22-24(31)6-5-7-25(22)34-4/h5-9,13-17H,10-12H2,1-4H3,(H,32,33)(H,28,29,30).

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

4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid has a molecular weight of 458.56 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid is sourced from PubChem (CID 135334091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).