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

C31H26ClN5O — CID 16646991

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

(E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 16646991) has the molecular formula C31H26ClN5O and a molecular weight of 520.04 g/mol. Its IUPAC name is (E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
• PubChem CID: 16646991
• Molecular Formula: C31H26ClN5O
• Molecular Weight: 520.04 g/mol
• Exact Mass: 519.18
• IUPAC Name: (E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
• SMILES: O=C(/C=C/c1ccccc1)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2Cl)CC1
• InChI: InChI=1S/C31H26ClN5O/c32-26-13-7-8-14-27(26)37-21-25(24-11-5-2-6-12-24)29-30(33-22-34-31(29)37)36-19-17-35(18-20-36)28(38)16-15-23-9-3-1-4-10-23/h1-16,21-22H,17-20H2/b16-15+
• InChIKey: TWUYLBQPOTZOJI-FOCLMDBBSA-N
• XLogP: 6.10
• TPSA: 54.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.04
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one?

The IUPAC name of (E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one (CID 16646991) is (E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one.

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

The canonical SMILES for (E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2Cl)CC1.

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

The InChIKey is TWUYLBQPOTZOJI-FOCLMDBBSA-N. The full InChI is InChI=1S/C31H26ClN5O/c32-26-13-7-8-14-27(26)37-21-25(24-11-5-2-6-12-24)29-30(33-22-34-31(29)37)36-19-17-35(18-20-36)28(38)16-15-23-9-3-1-4-10-23/h1-16,21-22H,17-20H2/b16-15+.

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

(E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 520.04 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 16646991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).