2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]ethanol

C21H21F2N7O2 — CID 44609070

IUPAC2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]ethanol
SMILESOCCn1cnc2c(-n3c(C(F)F)nc4ccccc43)nc(N3CC4CCC(C3)O4)nc21
InChIInChI=1S/C21H21F2N7O2/c22-17(23)20-25-14-3-1-2-4-15(14)30(20)19-16-18(28(7-8-31)11-24-16)26-21(27-19)29-9-12-5-6-13(10-29)32-12/h1-4,11-13,17,31H,5-10H2
InChIKeyOJXOEGJSAVNJMO-UHFFFAOYSA-N
MW441.44 g/mol
LogP2.46
Rot. Bonds5

About 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]ethanol

2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]ethanol (PubChem CID 44609070) has the molecular formula C21H21F2N7O2 and a molecular weight of 441.44 g/mol. Its IUPAC name is 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]ethanol.

Molecular Properties

Compound Name2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]ethanol
PubChem CID44609070
Molecular FormulaC21H21F2N7O2
Molecular Weight441.44 g/mol
Exact Mass441.17
IUPAC Name2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]ethanol
SMILESOCCn1cnc2c(-n3c(C(F)F)nc4ccccc43)nc(N3CC4CCC(C3)O4)nc21
InChIInChI=1S/C21H21F2N7O2/c22-17(23)20-25-14-3-1-2-4-15(14)30(20)19-16-18(28(7-8-31)11-24-16)26-21(27-19)29-9-12-5-6-13(10-29)32-12/h1-4,11-13,17,31H,5-10H2
InChIKeyOJXOEGJSAVNJMO-UHFFFAOYSA-N
XLogP2.46
TPSA94.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]ethanol?
The IUPAC name of 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]ethanol (CID 44609070) is 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]ethanol.
What is the SMILES notation for 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]ethanol?
The canonical SMILES for 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]ethanol is OCCn1cnc2c(-n3c(C(F)F)nc4ccccc43)nc(N3CC4CCC(C3)O4)nc21.
What is the InChIKey of 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]ethanol?
The InChIKey is OJXOEGJSAVNJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N7O2/c22-17(23)20-25-14-3-1-2-4-15(14)30(20)19-16-18(28(7-8-31)11-24-16)26-21(27-19)29-9-12-5-6-13(10-29)32-12/h1-4,11-13,17,31H,5-10H2.
What are the key properties of 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]ethanol?
2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]ethanol has a molecular weight of 441.44 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]ethanol is sourced from PubChem (CID 44609070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).