4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-oxaspiro[3.3]heptan-6-yloxy)benzoic acid

C29H29FN4O5 — CID 135333504

About 4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-oxaspiro[3.3]heptan-6-yloxy)benzoic acid

4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-oxaspiro[3.3]heptan-6-yloxy)benzoic acid (PubChem CID 135333504) has the molecular formula C29H29FN4O5 and a molecular weight of 532.57 g/mol. Its IUPAC name is 4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-oxaspiro[3.3]heptan-6-yloxy)benzoic acid.

Molecular Properties

• Compound Name: 4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-oxaspiro[3.3]heptan-6-yloxy)benzoic acid
• PubChem CID: 135333504
• Molecular Formula: C29H29FN4O5
• Molecular Weight: 532.57 g/mol
• Exact Mass: 532.21
• IUPAC Name: 4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-oxaspiro[3.3]heptan-6-yloxy)benzoic acid
• SMILES: COc1ccc(F)c2c1cc(C)n2CCNc1cc(-c2ccc(C(=O)O)c(OC3CC4(COC4)C3)c2)ncn1
• InChI: InChI=1S/C29H29FN4O5/c1-17-9-21-24(37-2)6-5-22(30)27(21)34(17)8-7-31-26-11-23(32-16-33-26)18-3-4-20(28(35)36)25(10-18)39-19-12-29(13-19)14-38-15-29/h3-6,9-11,16,19H,7-8,12-15H2,1-2H3,(H,35,36)(H,31,32,33)
• InChIKey: QHMDJOOMDIFHNS-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 107.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-oxaspiro[3.3]heptan-6-yloxy)benzoic acid?

The IUPAC name of 4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-oxaspiro[3.3]heptan-6-yloxy)benzoic acid (CID 135333504) is 4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-oxaspiro[3.3]heptan-6-yloxy)benzoic acid.

What is the SMILES notation for 4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-oxaspiro[3.3]heptan-6-yloxy)benzoic acid?

The canonical SMILES for 4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-oxaspiro[3.3]heptan-6-yloxy)benzoic acid is COc1ccc(F)c2c1cc(C)n2CCNc1cc(-c2ccc(C(=O)O)c(OC3CC4(COC4)C3)c2)ncn1.

What is the InChIKey of 4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-oxaspiro[3.3]heptan-6-yloxy)benzoic acid?

The InChIKey is QHMDJOOMDIFHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O5/c1-17-9-21-24(37-2)6-5-22(30)27(21)34(17)8-7-31-26-11-23(32-16-33-26)18-3-4-20(28(35)36)25(10-18)39-19-12-29(13-19)14-38-15-29/h3-6,9-11,16,19H,7-8,12-15H2,1-2H3,(H,35,36)(H,31,32,33).

What are the key properties of 4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-oxaspiro[3.3]heptan-6-yloxy)benzoic acid?

4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-oxaspiro[3.3]heptan-6-yloxy)benzoic acid has a molecular weight of 532.57 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-oxaspiro[3.3]heptan-6-yloxy)benzoic acid is sourced from PubChem (CID 135333504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).