(E)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one

C32H28N6O4 — CID 16646866

About (E)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one

(E)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 16646866) has the molecular formula C32H28N6O4 and a molecular weight of 560.61 g/mol. Its IUPAC name is (E)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
• PubChem CID: 16646866
• Molecular Formula: C32H28N6O4
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.22
• IUPAC Name: (E)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
• SMILES: COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(C(=O)/C=C/c5cccc([N+](=O)[O-])c5)CC4)ncnc32)cc1
• InChI: InChI=1S/C32H28N6O4/c1-42-27-13-11-25(12-14-27)37-21-28(24-7-3-2-4-8-24)30-31(33-22-34-32(30)37)36-18-16-35(17-19-36)29(39)15-10-23-6-5-9-26(20-23)38(40)41/h2-15,20-22H,16-19H2,1H3/b15-10+
• InChIKey: UYFMERLIIQBAGH-XNTDXEJSSA-N
• XLogP: 5.37
• TPSA: 106.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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 (E)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one (CID 16646866) is (E)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one is COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(C(=O)/C=C/c5cccc([N+](=O)[O-])c5)CC4)ncnc32)cc1.

What is the InChIKey of (E)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?

The InChIKey is UYFMERLIIQBAGH-XNTDXEJSSA-N. The full InChI is InChI=1S/C32H28N6O4/c1-42-27-13-11-25(12-14-27)37-21-28(24-7-3-2-4-8-24)30-31(33-22-34-32(30)37)36-18-16-35(17-19-36)29(39)15-10-23-6-5-9-26(20-23)38(40)41/h2-15,20-22H,16-19H2,1H3/b15-10+.

What are the key properties of (E)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?

(E)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 560.61 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 16646866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).