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

C22H22N4O2 — CID 19597536

IUPAC4-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]phenol
SMILESCC(C)(C)n1cc(-c2ccc(Oc3ccc(O)cc3)cc2)c2c(N)ncnc21
InChIInChI=1S/C22H22N4O2/c1-22(2,3)26-12-18(19-20(23)24-13-25-21(19)26)14-4-8-16(9-5-14)28-17-10-6-15(27)7-11-17/h4-13,27H,1-3H3,(H2,23,24,25)
InChIKeyYAUXUMSQGNPGQC-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.93
Rot. Bonds3

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

4-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]phenol (PubChem CID 19597536) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 4-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]phenol.

Molecular Properties

Compound Name4-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]phenol
PubChem CID19597536
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name4-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]phenol
SMILESCC(C)(C)n1cc(-c2ccc(Oc3ccc(O)cc3)cc2)c2c(N)ncnc21
InChIInChI=1S/C22H22N4O2/c1-22(2,3)26-12-18(19-20(23)24-13-25-21(19)26)14-4-8-16(9-5-14)28-17-10-6-15(27)7-11-17/h4-13,27H,1-3H3,(H2,23,24,25)
InChIKeyYAUXUMSQGNPGQC-UHFFFAOYSA-N
XLogP4.93
TPSA86.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]phenol?
The IUPAC name of 4-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]phenol (CID 19597536) is 4-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]phenol.
What is the SMILES notation for 4-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]phenol?
The canonical SMILES for 4-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]phenol is CC(C)(C)n1cc(-c2ccc(Oc3ccc(O)cc3)cc2)c2c(N)ncnc21.
What is the InChIKey of 4-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]phenol?
The InChIKey is YAUXUMSQGNPGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-22(2,3)26-12-18(19-20(23)24-13-25-21(19)26)14-4-8-16(9-5-14)28-17-10-6-15(27)7-11-17/h4-13,27H,1-3H3,(H2,23,24,25).
What are the key properties of 4-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]phenol?
4-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]phenol has a molecular weight of 374.44 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]phenol is sourced from PubChem (CID 19597536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).