4-[4-[3-(4-tert-butylphenyl)-3-oxopropyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C26H24FN3O3 — CID 159628151

About 4-[4-[3-(4-tert-butylphenyl)-3-oxopropyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

4-[4-[3-(4-tert-butylphenyl)-3-oxopropyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 159628151) has the molecular formula C26H24FN3O3 and a molecular weight of 445.49 g/mol. Its IUPAC name is 4-[4-[3-(4-tert-butylphenyl)-3-oxopropyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[3-(4-tert-butylphenyl)-3-oxopropyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 159628151
• Molecular Formula: C26H24FN3O3
• Molecular Weight: 445.49 g/mol
• Exact Mass: 445.18
• IUPAC Name: 4-[4-[3-(4-tert-butylphenyl)-3-oxopropyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• SMILES: CC(C)(C)c1ccc(C(=O)CCc2ccc(-c3ncnc4[nH]c(C(=O)O)cc34)cc2F)cc1
• InChI: InChI=1S/C26H24FN3O3/c1-26(2,3)18-9-6-16(7-10-18)22(31)11-8-15-4-5-17(12-20(15)27)23-19-13-21(25(32)33)30-24(19)29-14-28-23/h4-7,9-10,12-14H,8,11H2,1-3H3,(H,32,33)(H,28,29,30)
• InChIKey: MOTPVTMJGXPFSY-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.49
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4-tert-butylphenyl)-3-oxopropyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?

The IUPAC name of 4-[4-[3-(4-tert-butylphenyl)-3-oxopropyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 159628151) is 4-[4-[3-(4-tert-butylphenyl)-3-oxopropyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

What is the SMILES notation for 4-[4-[3-(4-tert-butylphenyl)-3-oxopropyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?

The canonical SMILES for 4-[4-[3-(4-tert-butylphenyl)-3-oxopropyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is CC(C)(C)c1ccc(C(=O)CCc2ccc(-c3ncnc4[nH]c(C(=O)O)cc34)cc2F)cc1.

What is the InChIKey of 4-[4-[3-(4-tert-butylphenyl)-3-oxopropyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?

The InChIKey is MOTPVTMJGXPFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3/c1-26(2,3)18-9-6-16(7-10-18)22(31)11-8-15-4-5-17(12-20(15)27)23-19-13-21(25(32)33)30-24(19)29-14-28-23/h4-7,9-10,12-14H,8,11H2,1-3H3,(H,32,33)(H,28,29,30).

What are the key properties of 4-[4-[3-(4-tert-butylphenyl)-3-oxopropyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?

4-[4-[3-(4-tert-butylphenyl)-3-oxopropyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 445.49 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(4-tert-butylphenyl)-3-oxopropyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 159628151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).