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

C26H28N4O2 — CID 46241474

IUPAC5-(4-ethoxyphenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCOc1ccc(-c2cn(-c3cccc(C)c3)c3ncnc(NC4CCOCC4)c23)cc1
InChIInChI=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)
InChIKeyOJYFEWIXILAHOL-UHFFFAOYSA-N
MW428.54 g/mol
LogP5.39
Rot. Bonds6

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 Name5-(4-ethoxyphenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID46241474
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name5-(4-ethoxyphenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCOc1ccc(-c2cn(-c3cccc(C)c3)c3ncnc(NC4CCOCC4)c23)cc1
InChIInChI=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)
InChIKeyOJYFEWIXILAHOL-UHFFFAOYSA-N
XLogP5.39
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.54
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).