3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane

C24H25F2N7O2 — CID 44609226

IUPAC3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESFC(F)c1nc2ccccc2n1-c1nc(N2CC3CCC(C2)O3)nc2c1ncn2C1CCOCC1
InChIInChI=1S/C24H25F2N7O2/c25-20(26)23-28-17-3-1-2-4-18(17)33(23)22-19-21(32(13-27-19)14-7-9-34-10-8-14)29-24(30-22)31-11-15-5-6-16(12-31)35-15/h1-4,13-16,20H,5-12H2
InChIKeyVWHGANDCMMGOTC-UHFFFAOYSA-N
MW481.51 g/mol
LogP3.82
Rot. Bonds4

About 3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane

3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 44609226) 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-4-yl)purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID44609226
Molecular FormulaC24H25F2N7O2
Molecular Weight481.51 g/mol
Exact Mass481.20
IUPAC Name3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESFC(F)c1nc2ccccc2n1-c1nc(N2CC3CCC(C2)O3)nc2c1ncn2C1CCOCC1
InChIInChI=1S/C24H25F2N7O2/c25-20(26)23-28-17-3-1-2-4-18(17)33(23)22-19-21(32(13-27-19)14-7-9-34-10-8-14)29-24(30-22)31-11-15-5-6-16(12-31)35-15/h1-4,13-16,20H,5-12H2
InChIKeyVWHGANDCMMGOTC-UHFFFAOYSA-N
XLogP3.82
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 ≤ 53.82
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-4-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-4-yl)purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane (CID 44609226) is 3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-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-4-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-4-yl)purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane is FC(F)c1nc2ccccc2n1-c1nc(N2CC3CCC(C2)O3)nc2c1ncn2C1CCOCC1.
What is the InChIKey of 3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is VWHGANDCMMGOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N7O2/c25-20(26)23-28-17-3-1-2-4-18(17)33(23)22-19-21(32(13-27-19)14-7-9-34-10-8-14)29-24(30-22)31-11-15-5-6-16(12-31)35-15/h1-4,13-16,20H,5-12H2.
What are the key properties of 3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 481.51 g/mol, XLogP of 3.82, 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-4-yl)purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 44609226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).