2-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]acetonitrile

C20H22N6O — CID 5329573

IUPAC2-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]acetonitrile
SMILESN#CCc1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C20H22N6O/c21-11-10-14-6-8-16(9-7-14)24-20-25-18-17(22-13-23-18)19(26-20)27-12-15-4-2-1-3-5-15/h6-9,13,15H,1-5,10,12H2,(H2,22,23,24,25,26)
InChIKeyWGZPMCYYUHLVCM-UHFFFAOYSA-N
MW362.44 g/mol
LogP4.12
Rot. Bonds6

About 2-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]acetonitrile

2-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]acetonitrile (PubChem CID 5329573) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 2-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]acetonitrile
PubChem CID5329573
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name2-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]acetonitrile
SMILESN#CCc1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C20H22N6O/c21-11-10-14-6-8-16(9-7-14)24-20-25-18-17(22-13-23-18)19(26-20)27-12-15-4-2-1-3-5-15/h6-9,13,15H,1-5,10,12H2,(H2,22,23,24,25,26)
InChIKeyWGZPMCYYUHLVCM-UHFFFAOYSA-N
XLogP4.12
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]acetonitrile (CID 5329573) is 2-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]acetonitrile is N#CCc1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1.
What is the InChIKey of 2-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]acetonitrile?
The InChIKey is WGZPMCYYUHLVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c21-11-10-14-6-8-16(9-7-14)24-20-25-18-17(22-13-23-18)19(26-20)27-12-15-4-2-1-3-5-15/h6-9,13,15H,1-5,10,12H2,(H2,22,23,24,25,26).
What are the key properties of 2-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]acetonitrile?
2-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]acetonitrile has a molecular weight of 362.44 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]acetonitrile is sourced from PubChem (CID 5329573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).