5-[4-(4-aminophenoxy)phenyl]-7-tert-butylpyrrolo[2,3-d]pyrimidin-4-amine

C22H23N5O — CID 19597448

IUPAC5-[4-(4-aminophenoxy)phenyl]-7-tert-butylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)(C)n1cc(-c2ccc(Oc3ccc(N)cc3)cc2)c2c(N)ncnc21
InChIInChI=1S/C22H23N5O/c1-22(2,3)27-12-18(19-20(24)25-13-26-21(19)27)14-4-8-16(9-5-14)28-17-10-6-15(23)7-11-17/h4-13H,23H2,1-3H3,(H2,24,25,26)
InChIKeyQJSJCFHSACXKCC-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.81
Rot. Bonds3

About 5-[4-(4-aminophenoxy)phenyl]-7-tert-butylpyrrolo[2,3-d]pyrimidin-4-amine

5-[4-(4-aminophenoxy)phenyl]-7-tert-butylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 19597448) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is 5-[4-(4-aminophenoxy)phenyl]-7-tert-butylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[4-(4-aminophenoxy)phenyl]-7-tert-butylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID19597448
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name5-[4-(4-aminophenoxy)phenyl]-7-tert-butylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)(C)n1cc(-c2ccc(Oc3ccc(N)cc3)cc2)c2c(N)ncnc21
InChIInChI=1S/C22H23N5O/c1-22(2,3)27-12-18(19-20(24)25-13-26-21(19)27)14-4-8-16(9-5-14)28-17-10-6-15(23)7-11-17/h4-13H,23H2,1-3H3,(H2,24,25,26)
InChIKeyQJSJCFHSACXKCC-UHFFFAOYSA-N
XLogP4.81
TPSA91.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-aminophenoxy)phenyl]-7-tert-butylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-[4-(4-aminophenoxy)phenyl]-7-tert-butylpyrrolo[2,3-d]pyrimidin-4-amine (CID 19597448) is 5-[4-(4-aminophenoxy)phenyl]-7-tert-butylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-[4-(4-aminophenoxy)phenyl]-7-tert-butylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-[4-(4-aminophenoxy)phenyl]-7-tert-butylpyrrolo[2,3-d]pyrimidin-4-amine is CC(C)(C)n1cc(-c2ccc(Oc3ccc(N)cc3)cc2)c2c(N)ncnc21.
What is the InChIKey of 5-[4-(4-aminophenoxy)phenyl]-7-tert-butylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is QJSJCFHSACXKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c1-22(2,3)27-12-18(19-20(24)25-13-26-21(19)27)14-4-8-16(9-5-14)28-17-10-6-15(23)7-11-17/h4-13H,23H2,1-3H3,(H2,24,25,26).
What are the key properties of 5-[4-(4-aminophenoxy)phenyl]-7-tert-butylpyrrolo[2,3-d]pyrimidin-4-amine?
5-[4-(4-aminophenoxy)phenyl]-7-tert-butylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 373.46 g/mol, XLogP of 4.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-aminophenoxy)phenyl]-7-tert-butylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 19597448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).