2-[6-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propan-1-ol

C22H25F2N7O2 — CID 67119473

IUPAC2-[6-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propan-1-ol
SMILESCC(CO)n1cnc2c(C3(C(F)F)Nc4ccccc4N3)nc(N3CC4CCC(C3)O4)nc21
InChIInChI=1S/C22H25F2N7O2/c1-12(10-32)31-11-25-17-18(22(20(23)24)28-15-4-2-3-5-16(15)29-22)26-21(27-19(17)31)30-8-13-6-7-14(9-30)33-13/h2-5,11-14,20,28-29,32H,6-10H2,1H3
InChIKeyVWXXHEOVTKPISH-UHFFFAOYSA-N
MW457.49 g/mol
LogP2.70
Rot. Bonds5

About 2-[6-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propan-1-ol

2-[6-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propan-1-ol (PubChem CID 67119473) has the molecular formula C22H25F2N7O2 and a molecular weight of 457.49 g/mol. Its IUPAC name is 2-[6-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propan-1-ol.

Molecular Properties

Compound Name2-[6-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propan-1-ol
PubChem CID67119473
Molecular FormulaC22H25F2N7O2
Molecular Weight457.49 g/mol
Exact Mass457.20
IUPAC Name2-[6-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propan-1-ol
SMILESCC(CO)n1cnc2c(C3(C(F)F)Nc4ccccc4N3)nc(N3CC4CCC(C3)O4)nc21
InChIInChI=1S/C22H25F2N7O2/c1-12(10-32)31-11-25-17-18(22(20(23)24)28-15-4-2-3-5-16(15)29-22)26-21(27-19(17)31)30-8-13-6-7-14(9-30)33-13/h2-5,11-14,20,28-29,32H,6-10H2,1H3
InChIKeyVWXXHEOVTKPISH-UHFFFAOYSA-N
XLogP2.70
TPSA100.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[6-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propan-1-ol?
The IUPAC name of 2-[6-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propan-1-ol (CID 67119473) is 2-[6-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propan-1-ol.
What is the SMILES notation for 2-[6-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propan-1-ol?
The canonical SMILES for 2-[6-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propan-1-ol is CC(CO)n1cnc2c(C3(C(F)F)Nc4ccccc4N3)nc(N3CC4CCC(C3)O4)nc21.
What is the InChIKey of 2-[6-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propan-1-ol?
The InChIKey is VWXXHEOVTKPISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N7O2/c1-12(10-32)31-11-25-17-18(22(20(23)24)28-15-4-2-3-5-16(15)29-22)26-21(27-19(17)31)30-8-13-6-7-14(9-30)33-13/h2-5,11-14,20,28-29,32H,6-10H2,1H3.
What are the key properties of 2-[6-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propan-1-ol?
2-[6-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propan-1-ol has a molecular weight of 457.49 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propan-1-ol is sourced from PubChem (CID 67119473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).