3-[5-[2-[[(8R)-2,8-dimethyl-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-hydroxyphenyl]benzonitrile

C24H22N6OS — CID 166825703

IUPAC3-[5-[2-[[(8R)-2,8-dimethyl-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-hydroxyphenyl]benzonitrile
SMILESCc1nc(NCCc2ccc(O)c(-c3cccc(C#N)c3)c2)c2nc3n(c2n1)[C@H](C)CS3
InChIInChI=1S/C24H22N6OS/c1-14-13-32-24-29-21-22(27-15(2)28-23(21)30(14)24)26-9-8-16-6-7-20(31)19(11-16)18-5-3-4-17(10-18)12-25/h3-7,10-11,14,31H,8-9,13H2,1-2H3,(H,26,27,28)/t14-/m1/s1
InChIKeyYOBFZJJZXHCBGS-CQSZACIVSA-N
MW442.55 g/mol
LogP4.70
Rot. Bonds5

About 3-[5-[2-[[(8R)-2,8-dimethyl-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-hydroxyphenyl]benzonitrile

3-[5-[2-[[(8R)-2,8-dimethyl-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-hydroxyphenyl]benzonitrile (PubChem CID 166825703) has the molecular formula C24H22N6OS and a molecular weight of 442.55 g/mol. Its IUPAC name is 3-[5-[2-[[(8R)-2,8-dimethyl-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-hydroxyphenyl]benzonitrile.

Molecular Properties

Compound Name3-[5-[2-[[(8R)-2,8-dimethyl-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-hydroxyphenyl]benzonitrile
PubChem CID166825703
Molecular FormulaC24H22N6OS
Molecular Weight442.55 g/mol
Exact Mass442.16
IUPAC Name3-[5-[2-[[(8R)-2,8-dimethyl-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-hydroxyphenyl]benzonitrile
SMILESCc1nc(NCCc2ccc(O)c(-c3cccc(C#N)c3)c2)c2nc3n(c2n1)[C@H](C)CS3
InChIInChI=1S/C24H22N6OS/c1-14-13-32-24-29-21-22(27-15(2)28-23(21)30(14)24)26-9-8-16-6-7-20(31)19(11-16)18-5-3-4-17(10-18)12-25/h3-7,10-11,14,31H,8-9,13H2,1-2H3,(H,26,27,28)/t14-/m1/s1
InChIKeyYOBFZJJZXHCBGS-CQSZACIVSA-N
XLogP4.70
TPSA99.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[5-[2-[[(8R)-2,8-dimethyl-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-hydroxyphenyl]benzonitrile with MolForge

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Related Compounds

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
4-[2-[[(8R)-8-(cyclobutylmethyl)-2-(5-fluoro-3-pyridinyl)-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-(3-fluorophenyl)phenol
CID 166825629
5-[5-[2-[[(8R)-2-(5-fluoro-3-pyridinyl)-8-methyl-7,8-dihydropurino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]-2-hydroxyphenyl]pyridine-3-carbonitrile
CID 162474582
2-(3-methylsulfonylphenyl)-4-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol
CID 166825676
4-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]thiazol-4-yl)amino]ethyl]phenol
CID 166825779
2-(3-ethylphenyl)-4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol
CID 162474533
4-fluoro-3-[2-hydroxy-5-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile
CID 166825587
3-[5-[2-[[8,8-dimethyl-2-(5-methyl-3-pyridinyl)-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]-2-hydroxyphenyl]-4-fluorobenzonitrile
CID 162474606
2-(3-fluorophenyl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol
CID 162474531
4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]-2-pyridin-3-ylphenol
CID 150914371
3-(3-hydroxy-4-methylphenyl)benzonitrile
CID 53218797
4-[2-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl]benzene-1,2-diol
CID 133461658

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[[(8R)-2,8-dimethyl-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-hydroxyphenyl]benzonitrile?
The IUPAC name of 3-[5-[2-[[(8R)-2,8-dimethyl-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-hydroxyphenyl]benzonitrile (CID 166825703) is 3-[5-[2-[[(8R)-2,8-dimethyl-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-hydroxyphenyl]benzonitrile.
What is the SMILES notation for 3-[5-[2-[[(8R)-2,8-dimethyl-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-hydroxyphenyl]benzonitrile?
The canonical SMILES for 3-[5-[2-[[(8R)-2,8-dimethyl-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-hydroxyphenyl]benzonitrile is Cc1nc(NCCc2ccc(O)c(-c3cccc(C#N)c3)c2)c2nc3n(c2n1)[C@H](C)CS3.
What is the InChIKey of 3-[5-[2-[[(8R)-2,8-dimethyl-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-hydroxyphenyl]benzonitrile?
The InChIKey is YOBFZJJZXHCBGS-CQSZACIVSA-N. The full InChI is InChI=1S/C24H22N6OS/c1-14-13-32-24-29-21-22(27-15(2)28-23(21)30(14)24)26-9-8-16-6-7-20(31)19(11-16)18-5-3-4-17(10-18)12-25/h3-7,10-11,14,31H,8-9,13H2,1-2H3,(H,26,27,28)/t14-/m1/s1.
What are the key properties of 3-[5-[2-[[(8R)-2,8-dimethyl-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-hydroxyphenyl]benzonitrile?
3-[5-[2-[[(8R)-2,8-dimethyl-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-hydroxyphenyl]benzonitrile has a molecular weight of 442.55 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[[(8R)-2,8-dimethyl-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-hydroxyphenyl]benzonitrile is sourced from PubChem (CID 166825703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).