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

C31H28N6O4 — CID 16646898

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

[4-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 16646898) has the molecular formula C31H28N6O4 and a molecular weight of 548.60 g/mol. Its IUPAC name is [4-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

• Compound Name: [4-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
• PubChem CID: 16646898
• Molecular Formula: C31H28N6O4
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.22
• IUPAC Name: [4-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
• SMILES: CCOc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(C(=O)c5ccc([N+](=O)[O-])cc5)CC4)ncnc32)cc1
• InChI: InChI=1S/C31H28N6O4/c1-2-41-26-14-12-24(13-15-26)36-20-27(22-6-4-3-5-7-22)28-29(32-21-33-30(28)36)34-16-18-35(19-17-34)31(38)23-8-10-25(11-9-23)37(39)40/h3-15,20-21H,2,16-19H2,1H3
• InChIKey: CNSLOUQENBFICY-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 106.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 [4-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone?

The IUPAC name of [4-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone (CID 16646898) is [4-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone.

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

The canonical SMILES for [4-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone is CCOc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(C(=O)c5ccc([N+](=O)[O-])cc5)CC4)ncnc32)cc1.

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

The InChIKey is CNSLOUQENBFICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O4/c1-2-41-26-14-12-24(13-15-26)36-20-27(22-6-4-3-5-7-22)28-29(32-21-33-30(28)36)34-16-18-35(19-17-34)31(38)23-8-10-25(11-9-23)37(39)40/h3-15,20-21H,2,16-19H2,1H3.

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

[4-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 548.60 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 16646898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).