3-[4-(7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]aniline

C22H22N4O — CID 141004998

IUPAC3-[4-(7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]aniline
SMILESCC(C)(C)n1cc(-c2ccc(Oc3cccc(N)c3)cc2)c2cncnc21
InChIInChI=1S/C22H22N4O/c1-22(2,3)26-13-20(19-12-24-14-25-21(19)26)15-7-9-17(10-8-15)27-18-6-4-5-16(23)11-18/h4-14H,23H2,1-3H3
InChIKeyIVGWSJIHVWPRFY-UHFFFAOYSA-N
MW358.45 g/mol
LogP5.23
Rot. Bonds3

About 3-[4-(7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]aniline

3-[4-(7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]aniline (PubChem CID 141004998) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 3-[4-(7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]aniline.

Molecular Properties

Compound Name3-[4-(7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]aniline
PubChem CID141004998
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name3-[4-(7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]aniline
SMILESCC(C)(C)n1cc(-c2ccc(Oc3cccc(N)c3)cc2)c2cncnc21
InChIInChI=1S/C22H22N4O/c1-22(2,3)26-13-20(19-12-24-14-25-21(19)26)15-7-9-17(10-8-15)27-18-6-4-5-16(23)11-18/h4-14H,23H2,1-3H3
InChIKeyIVGWSJIHVWPRFY-UHFFFAOYSA-N
XLogP5.23
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.45
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-(7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]aniline with MolForge

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

Launch Full Analysis

Related Compounds

7-tert-butyl-5-(3-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 19597449
7-tert-butyl-5-[4-(2-chlorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 19597385
3-[4-[4-(3-tert-butylphenoxy)phenyl]phenoxy]aniline
CID 143534956
5-[4-(3-fluorophenoxy)phenyl]pyrimidin-4-amine
CID 175815452
3-[3-[4-[4-[4-[4-[3-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338635
3-[4-[3-(3-aminophenoxy)phenyl]phenoxy]aniline
CID 18381163
5-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxybenzamide
CID 19597381
7-tert-butyl-5-[2-(3-chloro-4-phenoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 139894732
3-[4-(4-aminophenoxy)phenoxy]aniline
CID 22184043
3-[4-[4-(3-aminophenoxy)-3,5-dimethylphenyl]phenoxy]aniline
CID 18517163
2-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-5-(3-chlorophenoxy)benzamide
CID 19597443
3-[4-[4-[2-[2-[4-[4-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338441

Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]aniline?
The IUPAC name of 3-[4-(7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]aniline (CID 141004998) is 3-[4-(7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]aniline.
What is the SMILES notation for 3-[4-(7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]aniline?
The canonical SMILES for 3-[4-(7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]aniline is CC(C)(C)n1cc(-c2ccc(Oc3cccc(N)c3)cc2)c2cncnc21.
What is the InChIKey of 3-[4-(7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]aniline?
The InChIKey is IVGWSJIHVWPRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-22(2,3)26-13-20(19-12-24-14-25-21(19)26)15-7-9-17(10-8-15)27-18-6-4-5-16(23)11-18/h4-14H,23H2,1-3H3.
What are the key properties of 3-[4-(7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]aniline?
3-[4-(7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]aniline has a molecular weight of 358.45 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]aniline is sourced from PubChem (CID 141004998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).