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

C32H28ClN5O2 — CID 16646994

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

(E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 16646994) has the molecular formula C32H28ClN5O2 and a molecular weight of 550.06 g/mol. Its IUPAC name is (E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-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-(3-methoxyphenyl)prop-2-en-1-one
• PubChem CID: 16646994
• Molecular Formula: C32H28ClN5O2
• Molecular Weight: 550.06 g/mol
• Exact Mass: 549.19
• IUPAC Name: (E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
• SMILES: COc1cccc(/C=C/C(=O)N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccccc3Cl)CC2)c1
• InChI: InChI=1S/C32H28ClN5O2/c1-40-25-11-7-8-23(20-25)14-15-29(39)36-16-18-37(19-17-36)31-30-26(24-9-3-2-4-10-24)21-38(32(30)35-22-34-31)28-13-6-5-12-27(28)33/h2-15,20-22H,16-19H2,1H3/b15-14+
• InChIKey: ITHJSGFYTZJLAP-CCEZHUSRSA-N
• XLogP: 6.11
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.06
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(3-methoxyphenyl)prop-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-(3-methoxyphenyl)prop-2-en-1-one (CID 16646994) is (E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-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-(3-methoxyphenyl)prop-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-(3-methoxyphenyl)prop-2-en-1-one is COc1cccc(/C=C/C(=O)N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccccc3Cl)CC2)c1.

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

The InChIKey is ITHJSGFYTZJLAP-CCEZHUSRSA-N. The full InChI is InChI=1S/C32H28ClN5O2/c1-40-25-11-7-8-23(20-25)14-15-29(39)36-16-18-37(19-17-36)31-30-26(24-9-3-2-4-10-24)21-38(32(30)35-22-34-31)28-13-6-5-12-27(28)33/h2-15,20-22H,16-19H2,1H3/b15-14+.

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

(E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 550.06 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 16646994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).