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

C24H25F2N7O2 — CID 58285226

IUPAC3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-2-yl)purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESFC(F)c1nc2ccccc2n1-c1nc(N2CC3CCC(C2)O3)nc2c1ncn2C1CCCCO1
InChIInChI=1S/C24H25F2N7O2/c25-20(26)23-28-16-5-1-2-6-17(16)33(23)22-19-21(32(13-27-19)18-7-3-4-10-34-18)29-24(30-22)31-11-14-8-9-15(12-31)35-14/h1-2,5-6,13-15,18,20H,3-4,7-12H2
InChIKeyOXFILVZUCLMEJQ-UHFFFAOYSA-N
MW481.51 g/mol
LogP4.17
Rot. Bonds4

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

3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-2-yl)purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 58285226) has the molecular formula C24H25F2N7O2 and a molecular weight of 481.51 g/mol. Its IUPAC name is 3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-2-yl)purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-2-yl)purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID58285226
Molecular FormulaC24H25F2N7O2
Molecular Weight481.51 g/mol
Exact Mass481.20
IUPAC Name3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-2-yl)purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESFC(F)c1nc2ccccc2n1-c1nc(N2CC3CCC(C2)O3)nc2c1ncn2C1CCCCO1
InChIInChI=1S/C24H25F2N7O2/c25-20(26)23-28-16-5-1-2-6-17(16)33(23)22-19-21(32(13-27-19)18-7-3-4-10-34-18)29-24(30-22)31-11-14-8-9-15(12-31)35-14/h1-2,5-6,13-15,18,20H,3-4,7-12H2
InChIKeyOXFILVZUCLMEJQ-UHFFFAOYSA-N
XLogP4.17
TPSA83.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-2-yl)purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-2-yl)purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane (CID 58285226) is 3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-2-yl)purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-2-yl)purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-2-yl)purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane is FC(F)c1nc2ccccc2n1-c1nc(N2CC3CCC(C2)O3)nc2c1ncn2C1CCCCO1.
What is the InChIKey of 3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-2-yl)purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is OXFILVZUCLMEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N7O2/c25-20(26)23-28-16-5-1-2-6-17(16)33(23)22-19-21(32(13-27-19)18-7-3-4-10-34-18)29-24(30-22)31-11-14-8-9-15(12-31)35-14/h1-2,5-6,13-15,18,20H,3-4,7-12H2.
What are the key properties of 3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-2-yl)purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-2-yl)purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 481.51 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-2-yl)purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 58285226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).