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

C34H33N5O4 — CID 16647122

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

(E)-3-(3,4-dimethoxyphenyl)-1-[4-[7-(3-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 16647122) has the molecular formula C34H33N5O4 and a molecular weight of 575.67 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-[4-[7-(3-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(3,4-dimethoxyphenyl)-1-[4-[7-(3-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 16647122
• Molecular Formula: C34H33N5O4
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.25
• IUPAC Name: (E)-3-(3,4-dimethoxyphenyl)-1-[4-[7-(3-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: COc1cccc(-n2cc(-c3ccccc3)c3c(N4CCN(C(=O)/C=C/c5ccc(OC)c(OC)c5)CC4)ncnc32)c1
• InChI: InChI=1S/C34H33N5O4/c1-41-27-11-7-10-26(21-27)39-22-28(25-8-5-4-6-9-25)32-33(35-23-36-34(32)39)38-18-16-37(17-19-38)31(40)15-13-24-12-14-29(42-2)30(20-24)43-3/h4-15,20-23H,16-19H2,1-3H3/b15-13+
• InChIKey: OVTHFLNFJXEHBT-FYWRMAATSA-N
• XLogP: 5.48
• TPSA: 81.95 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[4-[7-(3-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 16647122) is (E)-3-(3,4-dimethoxyphenyl)-1-[4-[7-(3-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-[4-[7-(3-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is COc1cccc(-n2cc(-c3ccccc3)c3c(N4CCN(C(=O)/C=C/c5ccc(OC)c(OC)c5)CC4)ncnc32)c1.

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

The InChIKey is OVTHFLNFJXEHBT-FYWRMAATSA-N. The full InChI is InChI=1S/C34H33N5O4/c1-41-27-11-7-10-26(21-27)39-22-28(25-8-5-4-6-9-25)32-33(35-23-36-34(32)39)38-18-16-37(17-19-38)31(40)15-13-24-12-14-29(42-2)30(20-24)43-3/h4-15,20-23H,16-19H2,1-3H3/b15-13+.

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

(E)-3-(3,4-dimethoxyphenyl)-1-[4-[7-(3-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 575.67 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,4-dimethoxyphenyl)-1-[4-[7-(3-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 16647122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).