(4-butoxyphenyl)-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone

C33H32ClN5O2 — CID 16646772

About (4-butoxyphenyl)-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone

(4-butoxyphenyl)-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 16646772) has the molecular formula C33H32ClN5O2 and a molecular weight of 566.10 g/mol. Its IUPAC name is (4-butoxyphenyl)-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-butoxyphenyl)-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
• PubChem CID: 16646772
• Molecular Formula: C33H32ClN5O2
• Molecular Weight: 566.10 g/mol
• Exact Mass: 565.22
• IUPAC Name: (4-butoxyphenyl)-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
• SMILES: CCCCOc1ccc(C(=O)N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(Cl)cc3)CC2)cc1
• InChI: InChI=1S/C33H32ClN5O2/c1-2-3-21-41-28-15-9-25(10-16-28)33(40)38-19-17-37(18-20-38)31-30-29(24-7-5-4-6-8-24)22-39(32(30)36-23-35-31)27-13-11-26(34)12-14-27/h4-16,22-23H,2-3,17-21H2,1H3
• InChIKey: BXOMZKQKNOCLJF-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.10
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?

The IUPAC name of (4-butoxyphenyl)-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 16646772) is (4-butoxyphenyl)-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone.

What is the SMILES notation for (4-butoxyphenyl)-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?

The canonical SMILES for (4-butoxyphenyl)-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone is CCCCOc1ccc(C(=O)N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(Cl)cc3)CC2)cc1.

What is the InChIKey of (4-butoxyphenyl)-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?

The InChIKey is BXOMZKQKNOCLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN5O2/c1-2-3-21-41-28-15-9-25(10-16-28)33(40)38-19-17-37(18-20-38)31-30-29(24-7-5-4-6-8-24)22-39(32(30)36-23-35-31)27-13-11-26(34)12-14-27/h4-16,22-23H,2-3,17-21H2,1H3.

What are the key properties of (4-butoxyphenyl)-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?

(4-butoxyphenyl)-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 566.10 g/mol, XLogP of 6.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-butoxyphenyl)-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 16646772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).