7-cyclobutyl-6-iodo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

C22H19IN4O — CID 167079933

About 7-cyclobutyl-6-iodo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

7-cyclobutyl-6-iodo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 167079933) has the molecular formula C22H19IN4O and a molecular weight of 482.33 g/mol. Its IUPAC name is 7-cyclobutyl-6-iodo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-cyclobutyl-6-iodo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 167079933
• Molecular Formula: C22H19IN4O
• Molecular Weight: 482.33 g/mol
• Exact Mass: 482.06
• IUPAC Name: 7-cyclobutyl-6-iodo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)c(I)n2C1CCC1
• InChI: InChI=1S/C22H19IN4O/c23-20-18(14-9-11-17(12-10-14)28-16-7-2-1-3-8-16)19-21(24)25-13-26-22(19)27(20)15-5-4-6-15/h1-3,7-13,15H,4-6H2,(H2,24,25,26)
• InChIKey: AFBLMIYABZLTQC-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 65.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.33
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-cyclobutyl-6-iodo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 7-cyclobutyl-6-iodo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 167079933) is 7-cyclobutyl-6-iodo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-cyclobutyl-6-iodo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-cyclobutyl-6-iodo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)c(I)n2C1CCC1.

What is the InChIKey of 7-cyclobutyl-6-iodo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is AFBLMIYABZLTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19IN4O/c23-20-18(14-9-11-17(12-10-14)28-16-7-2-1-3-8-16)19-21(24)25-13-26-22(19)27(20)15-5-4-6-15/h1-3,7-13,15H,4-6H2,(H2,24,25,26).

What are the key properties of 7-cyclobutyl-6-iodo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?

7-cyclobutyl-6-iodo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 482.33 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclobutyl-6-iodo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 167079933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).