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

C27H29FN4O4 — CID 135333191

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

2-butoxy-4-[6-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid (PubChem CID 135333191) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is 2-butoxy-4-[6-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-butoxy-4-[6-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid
• PubChem CID: 135333191
• Molecular Formula: C27H29FN4O4
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.22
• IUPAC Name: 2-butoxy-4-[6-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid
• SMILES: CCCCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)cc(F)cc43)ncn2)ccc1C(=O)O
• InChI: InChI=1S/C27H29FN4O4/c1-4-5-10-36-25-12-18(6-7-20(25)27(33)34)22-15-26(31-16-30-22)29-8-9-32-17(2)11-21-23(32)13-19(28)14-24(21)35-3/h6-7,11-16H,4-5,8-10H2,1-3H3,(H,33,34)(H,29,30,31)
• InChIKey: LSDHKKJFFFOXFD-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 98.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-butoxy-4-[6-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid (CID 135333191) is 2-butoxy-4-[6-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid.

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

The canonical SMILES for 2-butoxy-4-[6-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid is CCCCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)cc(F)cc43)ncn2)ccc1C(=O)O.

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

The InChIKey is LSDHKKJFFFOXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-4-5-10-36-25-12-18(6-7-20(25)27(33)34)22-15-26(31-16-30-22)29-8-9-32-17(2)11-21-23(32)13-19(28)14-24(21)35-3/h6-7,11-16H,4-5,8-10H2,1-3H3,(H,33,34)(H,29,30,31).

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

2-butoxy-4-[6-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid has a molecular weight of 492.55 g/mol, XLogP of 5.54, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butoxy-4-[6-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 135333191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).