4-[2-hydroxy-5-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile

C25H24N6O2 — CID 166825786

IUPAC4-[2-hydroxy-5-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile
SMILESCc1nc(NCCc2ccc(O)c(-c3ccc(C#N)cc3)c2)c2nc3n(c2n1)C(C)(C)CO3
InChIInChI=1S/C25H24N6O2/c1-15-28-22(21-23(29-15)31-24(30-21)33-14-25(31,2)3)27-11-10-16-6-9-20(32)19(12-16)18-7-4-17(13-26)5-8-18/h4-9,12,32H,10-11,14H2,1-3H3,(H,27,28,29)
InChIKeyXSBLPCADGSPSIX-UHFFFAOYSA-N
MW440.51 g/mol
LogP4.16
Rot. Bonds5

About 4-[2-hydroxy-5-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile

4-[2-hydroxy-5-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile (PubChem CID 166825786) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 4-[2-hydroxy-5-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-5-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile
PubChem CID166825786
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Name4-[2-hydroxy-5-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile
SMILESCc1nc(NCCc2ccc(O)c(-c3ccc(C#N)cc3)c2)c2nc3n(c2n1)C(C)(C)CO3
InChIInChI=1S/C25H24N6O2/c1-15-28-22(21-23(29-15)31-24(30-21)33-14-25(31,2)3)27-11-10-16-6-9-20(32)19(12-16)18-7-4-17(13-26)5-8-18/h4-9,12,32H,10-11,14H2,1-3H3,(H,27,28,29)
InChIKeyXSBLPCADGSPSIX-UHFFFAOYSA-N
XLogP4.16
TPSA108.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-5-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile?
The IUPAC name of 4-[2-hydroxy-5-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile (CID 166825786) is 4-[2-hydroxy-5-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-5-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-5-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile is Cc1nc(NCCc2ccc(O)c(-c3ccc(C#N)cc3)c2)c2nc3n(c2n1)C(C)(C)CO3.
What is the InChIKey of 4-[2-hydroxy-5-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile?
The InChIKey is XSBLPCADGSPSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2/c1-15-28-22(21-23(29-15)31-24(30-21)33-14-25(31,2)3)27-11-10-16-6-9-20(32)19(12-16)18-7-4-17(13-26)5-8-18/h4-9,12,32H,10-11,14H2,1-3H3,(H,27,28,29).
What are the key properties of 4-[2-hydroxy-5-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile?
4-[2-hydroxy-5-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile has a molecular weight of 440.51 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-5-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile is sourced from PubChem (CID 166825786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).