5-(4-ethoxyphenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine

C26H28N4O2 — CID 46241474

About 5-(4-ethoxyphenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine

5-(4-ethoxyphenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 46241474) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-(4-ethoxyphenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 46241474
• Molecular Formula: C26H28N4O2
• Molecular Weight: 428.54 g/mol
• Exact Mass: 428.22
• IUPAC Name: 5-(4-ethoxyphenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CCOc1ccc(-c2cn(-c3cccc(C)c3)c3ncnc(NC4CCOCC4)c23)cc1
• InChI: InChI=1S/C26H28N4O2/c1-3-32-22-9-7-19(8-10-22)23-16-30(21-6-4-5-18(2)15-21)26-24(23)25(27-17-28-26)29-20-11-13-31-14-12-20/h4-10,15-17,20H,3,11-14H2,1-2H3,(H,27,28,29)
• InChIKey: OJYFEWIXILAHOL-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 61.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.54
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 5-(4-ethoxyphenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 46241474) is 5-(4-ethoxyphenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 5-(4-ethoxyphenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 5-(4-ethoxyphenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine is CCOc1ccc(-c2cn(-c3cccc(C)c3)c3ncnc(NC4CCOCC4)c23)cc1.

What is the InChIKey of 5-(4-ethoxyphenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is OJYFEWIXILAHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-3-32-22-9-7-19(8-10-22)23-16-30(21-6-4-5-18(2)15-21)26-24(23)25(27-17-28-26)29-20-11-13-31-14-12-20/h4-10,15-17,20H,3,11-14H2,1-2H3,(H,27,28,29).

What are the key properties of 5-(4-ethoxyphenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine?

5-(4-ethoxyphenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 428.54 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-ethoxyphenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 46241474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).