2-(3-methylsulfonylphenyl)-4-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol

C25H27N5O4S — CID 166825676

IUPAC2-(3-methylsulfonylphenyl)-4-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol
SMILESCc1nc(NCCc2ccc(O)c(-c3cccc(S(C)(=O)=O)c3)c2)c2nc3n(c2n1)C(C)(C)CO3
InChIInChI=1S/C25H27N5O4S/c1-15-27-22(21-23(28-15)30-24(29-21)34-14-25(30,2)3)26-11-10-16-8-9-20(31)19(12-16)17-6-5-7-18(13-17)35(4,32)33/h5-9,12-13,31H,10-11,14H2,1-4H3,(H,26,27,28)
InChIKeyYFRVOSZTSVCHBG-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.69
Rot. Bonds6

About 2-(3-methylsulfonylphenyl)-4-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol

2-(3-methylsulfonylphenyl)-4-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol (PubChem CID 166825676) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is 2-(3-methylsulfonylphenyl)-4-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol.

Molecular Properties

Compound Name2-(3-methylsulfonylphenyl)-4-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol
PubChem CID166825676
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC Name2-(3-methylsulfonylphenyl)-4-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol
SMILESCc1nc(NCCc2ccc(O)c(-c3cccc(S(C)(=O)=O)c3)c2)c2nc3n(c2n1)C(C)(C)CO3
InChIInChI=1S/C25H27N5O4S/c1-15-27-22(21-23(28-15)30-24(29-21)34-14-25(30,2)3)26-11-10-16-8-9-20(31)19(12-16)17-6-5-7-18(13-17)35(4,32)33/h5-9,12-13,31H,10-11,14H2,1-4H3,(H,26,27,28)
InChIKeyYFRVOSZTSVCHBG-UHFFFAOYSA-N
XLogP3.69
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfonylphenyl)-4-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol?
The IUPAC name of 2-(3-methylsulfonylphenyl)-4-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol (CID 166825676) is 2-(3-methylsulfonylphenyl)-4-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol.
What is the SMILES notation for 2-(3-methylsulfonylphenyl)-4-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol?
The canonical SMILES for 2-(3-methylsulfonylphenyl)-4-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol is Cc1nc(NCCc2ccc(O)c(-c3cccc(S(C)(=O)=O)c3)c2)c2nc3n(c2n1)C(C)(C)CO3.
What is the InChIKey of 2-(3-methylsulfonylphenyl)-4-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol?
The InChIKey is YFRVOSZTSVCHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-15-27-22(21-23(28-15)30-24(29-21)34-14-25(30,2)3)26-11-10-16-8-9-20(31)19(12-16)17-6-5-7-18(13-17)35(4,32)33/h5-9,12-13,31H,10-11,14H2,1-4H3,(H,26,27,28).
What are the key properties of 2-(3-methylsulfonylphenyl)-4-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol?
2-(3-methylsulfonylphenyl)-4-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol has a molecular weight of 493.59 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonylphenyl)-4-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol is sourced from PubChem (CID 166825676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).