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

C21H16ClFN6 — CID 88540381

IUPAC5-chloro-2-(3-fluorophenyl)-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]benzonitrile
SMILESCc1c(Cl)cc(CCNc2ncnc3nc[nH]c23)c(-c2cccc(F)c2)c1C#N
InChIInChI=1S/C21H16ClFN6/c1-12-16(9-24)18(13-3-2-4-15(23)7-13)14(8-17(12)22)5-6-25-20-19-21(27-10-26-19)29-11-28-20/h2-4,7-8,10-11H,5-6H2,1H3,(H2,25,26,27,28,29)
InChIKeyZCCXRNCUIXDKSG-UHFFFAOYSA-N
MW406.85 g/mol
LogP4.65
Rot. Bonds5

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

5-chloro-2-(3-fluorophenyl)-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]benzonitrile (PubChem CID 88540381) 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-[2-(7H-purin-6-ylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-(3-fluorophenyl)-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]benzonitrile
PubChem CID88540381
Molecular FormulaC21H16ClFN6
Molecular Weight406.85 g/mol
Exact Mass406.11
IUPAC Name5-chloro-2-(3-fluorophenyl)-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]benzonitrile
SMILESCc1c(Cl)cc(CCNc2ncnc3nc[nH]c23)c(-c2cccc(F)c2)c1C#N
InChIInChI=1S/C21H16ClFN6/c1-12-16(9-24)18(13-3-2-4-15(23)7-13)14(8-17(12)22)5-6-25-20-19-21(27-10-26-19)29-11-28-20/h2-4,7-8,10-11H,5-6H2,1H3,(H2,25,26,27,28,29)
InChIKeyZCCXRNCUIXDKSG-UHFFFAOYSA-N
XLogP4.65
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 54.65
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-[2-(7H-purin-6-ylamino)ethyl]benzonitrile?
The IUPAC name of 5-chloro-2-(3-fluorophenyl)-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]benzonitrile (CID 88540381) is 5-chloro-2-(3-fluorophenyl)-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]benzonitrile.
What is the SMILES notation for 5-chloro-2-(3-fluorophenyl)-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]benzonitrile?
The canonical SMILES for 5-chloro-2-(3-fluorophenyl)-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]benzonitrile is Cc1c(Cl)cc(CCNc2ncnc3nc[nH]c23)c(-c2cccc(F)c2)c1C#N.
What is the InChIKey of 5-chloro-2-(3-fluorophenyl)-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]benzonitrile?
The InChIKey is ZCCXRNCUIXDKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN6/c1-12-16(9-24)18(13-3-2-4-15(23)7-13)14(8-17(12)22)5-6-25-20-19-21(27-10-26-19)29-11-28-20/h2-4,7-8,10-11H,5-6H2,1H3,(H2,25,26,27,28,29).
What are the key properties of 5-chloro-2-(3-fluorophenyl)-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]benzonitrile?
5-chloro-2-(3-fluorophenyl)-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]benzonitrile has a molecular weight of 406.85 g/mol, XLogP of 4.65, 5 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-[2-(7H-purin-6-ylamino)ethyl]benzonitrile is sourced from PubChem (CID 88540381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).