7-(4-bromophenyl)-4-[4-(4-nitrophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine

C28H23BrN6O2 — CID 3414684

About 7-(4-bromophenyl)-4-[4-(4-nitrophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine

7-(4-bromophenyl)-4-[4-(4-nitrophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine (PubChem CID 3414684) has the molecular formula C28H23BrN6O2 and a molecular weight of 555.44 g/mol. Its IUPAC name is 7-(4-bromophenyl)-4-[4-(4-nitrophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 7-(4-bromophenyl)-4-[4-(4-nitrophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
• PubChem CID: 3414684
• Molecular Formula: C28H23BrN6O2
• Molecular Weight: 555.44 g/mol
• Exact Mass: 554.11
• IUPAC Name: 7-(4-bromophenyl)-4-[4-(4-nitrophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
• SMILES: O=[N+]([O-])c1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(Br)cc3)CC2)cc1
• InChI: InChI=1S/C28H23BrN6O2/c29-21-6-8-23(9-7-21)34-18-25(20-4-2-1-3-5-20)26-27(30-19-31-28(26)34)33-16-14-32(15-17-33)22-10-12-24(13-11-22)35(36)37/h1-13,18-19H,14-17H2
• InChIKey: RDSQTNRSDCFQPD-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 80.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.44
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-4-[4-(4-nitrophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine?

The IUPAC name of 7-(4-bromophenyl)-4-[4-(4-nitrophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine (CID 3414684) is 7-(4-bromophenyl)-4-[4-(4-nitrophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for 7-(4-bromophenyl)-4-[4-(4-nitrophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine?

The canonical SMILES for 7-(4-bromophenyl)-4-[4-(4-nitrophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine is O=[N+]([O-])c1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(Br)cc3)CC2)cc1.

What is the InChIKey of 7-(4-bromophenyl)-4-[4-(4-nitrophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine?

The InChIKey is RDSQTNRSDCFQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN6O2/c29-21-6-8-23(9-7-21)34-18-25(20-4-2-1-3-5-20)26-27(30-19-31-28(26)34)33-16-14-32(15-17-33)22-10-12-24(13-11-22)35(36)37/h1-13,18-19H,14-17H2.

What are the key properties of 7-(4-bromophenyl)-4-[4-(4-nitrophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine?

7-(4-bromophenyl)-4-[4-(4-nitrophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine has a molecular weight of 555.44 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-bromophenyl)-4-[4-(4-nitrophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 3414684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).