3-ethoxy-6-methyl-2-(5-methylsulfonyl-3-pyridinyl)-4-[1-(7H-purin-6-ylamino)ethyl]benzonitrile

C23H23N7O3S — CID 88536144

IUPAC3-ethoxy-6-methyl-2-(5-methylsulfonyl-3-pyridinyl)-4-[1-(7H-purin-6-ylamino)ethyl]benzonitrile
SMILESCCOc1c(C(C)Nc2ncnc3nc[nH]c23)cc(C)c(C#N)c1-c1cncc(S(C)(=O)=O)c1
InChIInChI=1S/C23H23N7O3S/c1-5-33-21-17(14(3)30-23-20-22(27-11-26-20)28-12-29-23)6-13(2)18(8-24)19(21)15-7-16(10-25-9-15)34(4,31)32/h6-7,9-12,14H,5H2,1-4H3,(H2,26,27,28,29,30)
InChIKeyUZQJOODOAPTRRE-UHFFFAOYSA-N
MW477.55 g/mol
LogP3.57
Rot. Bonds7

About 3-ethoxy-6-methyl-2-(5-methylsulfonyl-3-pyridinyl)-4-[1-(7H-purin-6-ylamino)ethyl]benzonitrile

3-ethoxy-6-methyl-2-(5-methylsulfonyl-3-pyridinyl)-4-[1-(7H-purin-6-ylamino)ethyl]benzonitrile (PubChem CID 88536144) has the molecular formula C23H23N7O3S and a molecular weight of 477.55 g/mol. Its IUPAC name is 3-ethoxy-6-methyl-2-(5-methylsulfonyl-3-pyridinyl)-4-[1-(7H-purin-6-ylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name3-ethoxy-6-methyl-2-(5-methylsulfonyl-3-pyridinyl)-4-[1-(7H-purin-6-ylamino)ethyl]benzonitrile
PubChem CID88536144
Molecular FormulaC23H23N7O3S
Molecular Weight477.55 g/mol
Exact Mass477.16
IUPAC Name3-ethoxy-6-methyl-2-(5-methylsulfonyl-3-pyridinyl)-4-[1-(7H-purin-6-ylamino)ethyl]benzonitrile
SMILESCCOc1c(C(C)Nc2ncnc3nc[nH]c23)cc(C)c(C#N)c1-c1cncc(S(C)(=O)=O)c1
InChIInChI=1S/C23H23N7O3S/c1-5-33-21-17(14(3)30-23-20-22(27-11-26-20)28-12-29-23)6-13(2)18(8-24)19(21)15-7-16(10-25-9-15)34(4,31)32/h6-7,9-12,14H,5H2,1-4H3,(H2,26,27,28,29,30)
InChIKeyUZQJOODOAPTRRE-UHFFFAOYSA-N
XLogP3.57
TPSA146.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-(1-aminoethyl)-3-ethoxy-6-methyl-2-(5-methylsulfonyl-3-pyridinyl)benzonitrile;dihydrochloride
CID 88536248
6-chloro-3-ethoxy-2-[6-(1-hydroxyethyl)-3-pyridinyl]-4-[1-(7H-purin-6-ylamino)ethyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 88536163
N-[3-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]propyl]-7H-purin-6-amine
CID 88540414
N-[1-[5-chloro-3-(3-ethoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
CID 88536317
N-[1-[3-(2-aminopyrimidin-5-yl)-5-fluoro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
CID 88536221
N-[5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide
CID 88536177
N-[1-[5-chloro-3-(2-fluoro-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
CID 88536261
N-but-3-yn-2-yl-7H-purin-6-amine
CID 114417890
N-[1-[5-fluoro-2-methoxy-4-methyl-3-(2-methylpyrazol-3-yl)phenyl]ethyl]-7H-purin-6-amine
CID 88536181
5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorobenzamide
CID 57380535
ethyl 4-(7H-purin-6-ylamino)pentanoate
CID 133407098
N-[(1R)-1-(6-fluoro-4-phenylquinolin-3-yl)ethyl]-7H-purin-6-amine;N-[(1S)-1-(6-fluoro-4-phenylquinolin-3-yl)ethyl]-7H-purin-6-amine
CID 158562573

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-6-methyl-2-(5-methylsulfonyl-3-pyridinyl)-4-[1-(7H-purin-6-ylamino)ethyl]benzonitrile?
The IUPAC name of 3-ethoxy-6-methyl-2-(5-methylsulfonyl-3-pyridinyl)-4-[1-(7H-purin-6-ylamino)ethyl]benzonitrile (CID 88536144) is 3-ethoxy-6-methyl-2-(5-methylsulfonyl-3-pyridinyl)-4-[1-(7H-purin-6-ylamino)ethyl]benzonitrile.
What is the SMILES notation for 3-ethoxy-6-methyl-2-(5-methylsulfonyl-3-pyridinyl)-4-[1-(7H-purin-6-ylamino)ethyl]benzonitrile?
The canonical SMILES for 3-ethoxy-6-methyl-2-(5-methylsulfonyl-3-pyridinyl)-4-[1-(7H-purin-6-ylamino)ethyl]benzonitrile is CCOc1c(C(C)Nc2ncnc3nc[nH]c23)cc(C)c(C#N)c1-c1cncc(S(C)(=O)=O)c1.
What is the InChIKey of 3-ethoxy-6-methyl-2-(5-methylsulfonyl-3-pyridinyl)-4-[1-(7H-purin-6-ylamino)ethyl]benzonitrile?
The InChIKey is UZQJOODOAPTRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3S/c1-5-33-21-17(14(3)30-23-20-22(27-11-26-20)28-12-29-23)6-13(2)18(8-24)19(21)15-7-16(10-25-9-15)34(4,31)32/h6-7,9-12,14H,5H2,1-4H3,(H2,26,27,28,29,30).
What are the key properties of 3-ethoxy-6-methyl-2-(5-methylsulfonyl-3-pyridinyl)-4-[1-(7H-purin-6-ylamino)ethyl]benzonitrile?
3-ethoxy-6-methyl-2-(5-methylsulfonyl-3-pyridinyl)-4-[1-(7H-purin-6-ylamino)ethyl]benzonitrile has a molecular weight of 477.55 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-6-methyl-2-(5-methylsulfonyl-3-pyridinyl)-4-[1-(7H-purin-6-ylamino)ethyl]benzonitrile is sourced from PubChem (CID 88536144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).