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

C32H29N5O2 — CID 16646691

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

(E)-1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 16646691) has the molecular formula C32H29N5O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is (E)-1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-methoxyphenyl)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-(4-methoxyphenyl)prop-2-en-1-one
• PubChem CID: 16646691
• Molecular Formula: C32H29N5O2
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.23
• IUPAC Name: (E)-1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccccc3)CC2)cc1
• InChI: InChI=1S/C32H29N5O2/c1-39-27-15-12-24(13-16-27)14-17-29(38)35-18-20-36(21-19-35)31-30-28(25-8-4-2-5-9-25)22-37(32(30)34-23-33-31)26-10-6-3-7-11-26/h2-17,22-23H,18-21H2,1H3/b17-14+
• InChIKey: PGBHMADJZSCMGZ-SAPNQHFASA-N
• XLogP: 5.46
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	5.46
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-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-methoxyphenyl)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-(4-methoxyphenyl)prop-2-en-1-one (CID 16646691) is (E)-1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-methoxyphenyl)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-(4-methoxyphenyl)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-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccccc3)CC2)cc1.

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

The InChIKey is PGBHMADJZSCMGZ-SAPNQHFASA-N. The full InChI is InChI=1S/C32H29N5O2/c1-39-27-15-12-24(13-16-27)14-17-29(38)35-18-20-36(21-19-35)31-30-28(25-8-4-2-5-9-25)22-37(32(30)34-23-33-31)26-10-6-3-7-11-26/h2-17,22-23H,18-21H2,1H3/b17-14+.

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

(E)-1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 515.62 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 16646691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).