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

C23H25F2N7O — CID 44609225

IUPAC3-[9-butan-2-yl-6-[2-(difluoromethyl)benzimidazol-1-yl]purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESCCC(C)n1cnc2c(-n3c(C(F)F)nc4ccccc43)nc(N3CC4CCC(C3)O4)nc21
InChIInChI=1S/C23H25F2N7O/c1-3-13(2)31-12-26-18-20(31)28-23(30-10-14-8-9-15(11-30)33-14)29-21(18)32-17-7-5-4-6-16(17)27-22(32)19(24)25/h4-7,12-15,19H,3,8-11H2,1-2H3
InChIKeyGHFMAZFMMDPUKY-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.44
Rot. Bonds5

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

3-[9-butan-2-yl-6-[2-(difluoromethyl)benzimidazol-1-yl]purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 44609225) has the molecular formula C23H25F2N7O and a molecular weight of 453.50 g/mol. Its IUPAC name is 3-[9-butan-2-yl-6-[2-(difluoromethyl)benzimidazol-1-yl]purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[9-butan-2-yl-6-[2-(difluoromethyl)benzimidazol-1-yl]purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID44609225
Molecular FormulaC23H25F2N7O
Molecular Weight453.50 g/mol
Exact Mass453.21
IUPAC Name3-[9-butan-2-yl-6-[2-(difluoromethyl)benzimidazol-1-yl]purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESCCC(C)n1cnc2c(-n3c(C(F)F)nc4ccccc43)nc(N3CC4CCC(C3)O4)nc21
InChIInChI=1S/C23H25F2N7O/c1-3-13(2)31-12-26-18-20(31)28-23(30-10-14-8-9-15(11-30)33-14)29-21(18)32-17-7-5-4-6-16(17)27-22(32)19(24)25/h4-7,12-15,19H,3,8-11H2,1-2H3
InChIKeyGHFMAZFMMDPUKY-UHFFFAOYSA-N
XLogP4.44
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[9-butan-2-yl-6-[2-(difluoromethyl)benzimidazol-1-yl]purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[9-butan-2-yl-6-[2-(difluoromethyl)benzimidazol-1-yl]purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane (CID 44609225) is 3-[9-butan-2-yl-6-[2-(difluoromethyl)benzimidazol-1-yl]purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[9-butan-2-yl-6-[2-(difluoromethyl)benzimidazol-1-yl]purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[9-butan-2-yl-6-[2-(difluoromethyl)benzimidazol-1-yl]purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane is CCC(C)n1cnc2c(-n3c(C(F)F)nc4ccccc43)nc(N3CC4CCC(C3)O4)nc21.
What is the InChIKey of 3-[9-butan-2-yl-6-[2-(difluoromethyl)benzimidazol-1-yl]purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is GHFMAZFMMDPUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N7O/c1-3-13(2)31-12-26-18-20(31)28-23(30-10-14-8-9-15(11-30)33-14)29-21(18)32-17-7-5-4-6-16(17)27-22(32)19(24)25/h4-7,12-15,19H,3,8-11H2,1-2H3.
What are the key properties of 3-[9-butan-2-yl-6-[2-(difluoromethyl)benzimidazol-1-yl]purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
3-[9-butan-2-yl-6-[2-(difluoromethyl)benzimidazol-1-yl]purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 453.50 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-butan-2-yl-6-[2-(difluoromethyl)benzimidazol-1-yl]purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 44609225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).