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

C31H26N6O3 — CID 16646694

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

(E)-1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 16646694) has the molecular formula C31H26N6O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is (E)-1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
• PubChem CID: 16646694
• Molecular Formula: C31H26N6O3
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.21
• IUPAC Name: (E)-1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
• SMILES: O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)CC1
• InChI: InChI=1S/C31H26N6O3/c38-28(15-14-23-8-7-13-26(20-23)37(39)40)34-16-18-35(19-17-34)30-29-27(24-9-3-1-4-10-24)21-36(31(29)33-22-32-30)25-11-5-2-6-12-25/h1-15,20-22H,16-19H2/b15-14+
• InChIKey: YCCQCOFALOFGPV-CCEZHUSRSA-N
• XLogP: 5.36
• TPSA: 97.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (E)-1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one (CID 16646694) is (E)-1-[4-(5,7-diphenylpyrrolo[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-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)CC1.

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

The InChIKey is YCCQCOFALOFGPV-CCEZHUSRSA-N. The full InChI is InChI=1S/C31H26N6O3/c38-28(15-14-23-8-7-13-26(20-23)37(39)40)34-16-18-35(19-17-34)30-29-27(24-9-3-1-4-10-24)21-36(31(29)33-22-32-30)25-11-5-2-6-12-25/h1-15,20-22H,16-19H2/b15-14+.

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

(E)-1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 530.59 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 16646694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).