5-chloro-2-(3-fluorophenyl)-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]benzonitrile

C21H16ClFN6 — CID 86666761

IUPAC5-chloro-2-(3-fluorophenyl)-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]benzonitrile
SMILESCc1c(Cl)cc(C(C)Nc2ncnc3nc[nH]c23)c(-c2cccc(F)c2)c1C#N
InChIInChI=1S/C21H16ClFN6/c1-11-16(8-24)18(13-4-3-5-14(23)6-13)15(7-17(11)22)12(2)29-21-19-20(26-9-25-19)27-10-28-21/h3-7,9-10,12H,1-2H3,(H2,25,26,27,28,29)
InChIKeyIEXWGFFVZUJNEK-UHFFFAOYSA-N
MW406.85 g/mol
LogP5.17
Rot. Bonds4

About 5-chloro-2-(3-fluorophenyl)-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]benzonitrile

5-chloro-2-(3-fluorophenyl)-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]benzonitrile (PubChem CID 86666761) has the molecular formula C21H16ClFN6 and a molecular weight of 406.85 g/mol. Its IUPAC name is 5-chloro-2-(3-fluorophenyl)-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-(3-fluorophenyl)-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]benzonitrile
PubChem CID86666761
Molecular FormulaC21H16ClFN6
Molecular Weight406.85 g/mol
Exact Mass406.11
IUPAC Name5-chloro-2-(3-fluorophenyl)-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]benzonitrile
SMILESCc1c(Cl)cc(C(C)Nc2ncnc3nc[nH]c23)c(-c2cccc(F)c2)c1C#N
InChIInChI=1S/C21H16ClFN6/c1-11-16(8-24)18(13-4-3-5-14(23)6-13)15(7-17(11)22)12(2)29-21-19-20(26-9-25-19)27-10-28-21/h3-7,9-10,12H,1-2H3,(H2,25,26,27,28,29)
InChIKeyIEXWGFFVZUJNEK-UHFFFAOYSA-N
XLogP5.17
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.85
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-fluorophenyl)-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]benzonitrile?
The IUPAC name of 5-chloro-2-(3-fluorophenyl)-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]benzonitrile (CID 86666761) is 5-chloro-2-(3-fluorophenyl)-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]benzonitrile.
What is the SMILES notation for 5-chloro-2-(3-fluorophenyl)-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]benzonitrile?
The canonical SMILES for 5-chloro-2-(3-fluorophenyl)-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]benzonitrile is Cc1c(Cl)cc(C(C)Nc2ncnc3nc[nH]c23)c(-c2cccc(F)c2)c1C#N.
What is the InChIKey of 5-chloro-2-(3-fluorophenyl)-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]benzonitrile?
The InChIKey is IEXWGFFVZUJNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN6/c1-11-16(8-24)18(13-4-3-5-14(23)6-13)15(7-17(11)22)12(2)29-21-19-20(26-9-25-19)27-10-28-21/h3-7,9-10,12H,1-2H3,(H2,25,26,27,28,29).
What are the key properties of 5-chloro-2-(3-fluorophenyl)-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]benzonitrile?
5-chloro-2-(3-fluorophenyl)-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]benzonitrile has a molecular weight of 406.85 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-fluorophenyl)-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]benzonitrile is sourced from PubChem (CID 86666761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).