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

C28H23BrN6O2 — CID 3414684

IUPAC7-(4-bromophenyl)-4-[4-(4-nitrophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESO=[N+]([O-])c1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(Br)cc3)CC2)cc1
InChIInChI=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
InChIKeyRDSQTNRSDCFQPD-UHFFFAOYSA-N
MW555.44 g/mol
LogP6.08
Rot. Bonds5

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 Name7-(4-bromophenyl)-4-[4-(4-nitrophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
PubChem CID3414684
Molecular FormulaC28H23BrN6O2
Molecular Weight555.44 g/mol
Exact Mass554.11
IUPAC Name7-(4-bromophenyl)-4-[4-(4-nitrophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESO=[N+]([O-])c1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(Br)cc3)CC2)cc1
InChIInChI=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
InChIKeyRDSQTNRSDCFQPD-UHFFFAOYSA-N
XLogP6.08
TPSA80.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.44
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).