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

C22H23F2N7O2 — CID 44609069

IUPAC2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propan-1-ol
SMILESCC(CO)n1cnc2c(-n3c(C(F)F)nc4ccccc43)nc(N3CC4CCC(C3)O4)nc21
InChIInChI=1S/C22H23F2N7O2/c1-12(10-32)30-11-25-17-19(30)27-22(29-8-13-6-7-14(9-29)33-13)28-20(17)31-16-5-3-2-4-15(16)26-21(31)18(23)24/h2-5,11-14,18,32H,6-10H2,1H3
InChIKeyTYDOUSNIQZDZKF-UHFFFAOYSA-N
MW455.47 g/mol
LogP3.02
Rot. Bonds5

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

2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propan-1-ol (PubChem CID 44609069) has the molecular formula C22H23F2N7O2 and a molecular weight of 455.47 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]propan-1-ol.

Molecular Properties

Compound Name2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propan-1-ol
PubChem CID44609069
Molecular FormulaC22H23F2N7O2
Molecular Weight455.47 g/mol
Exact Mass455.19
IUPAC Name2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propan-1-ol
SMILESCC(CO)n1cnc2c(-n3c(C(F)F)nc4ccccc43)nc(N3CC4CCC(C3)O4)nc21
InChIInChI=1S/C22H23F2N7O2/c1-12(10-32)30-11-25-17-19(30)27-22(29-8-13-6-7-14(9-29)33-13)28-20(17)31-16-5-3-2-4-15(16)26-21(31)18(23)24/h2-5,11-14,18,32H,6-10H2,1H3
InChIKeyTYDOUSNIQZDZKF-UHFFFAOYSA-N
XLogP3.02
TPSA94.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.02
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]propan-1-ol?
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]propan-1-ol (CID 44609069) is 2-[6-[2-(difluoromethyl)benzimidazol-1-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)benzimidazol-1-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)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propan-1-ol is CC(CO)n1cnc2c(-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]propan-1-ol?
The InChIKey is TYDOUSNIQZDZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N7O2/c1-12(10-32)30-11-25-17-19(30)27-22(29-8-13-6-7-14(9-29)33-13)28-20(17)31-16-5-3-2-4-15(16)26-21(31)18(23)24/h2-5,11-14,18,32H,6-10H2,1H3.
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]propan-1-ol?
2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propan-1-ol has a molecular weight of 455.47 g/mol, XLogP of 3.02, 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]propan-1-ol is sourced from PubChem (CID 44609069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).