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

C23H23F2N7O3 — CID 58285237

IUPACmethyl 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propanoate
SMILESCOC(=O)C(C)n1cnc2c(-n3c(C(F)F)nc4ccccc43)nc(N3CC4CCC(C3)O4)nc21
InChIInChI=1S/C23H23F2N7O3/c1-12(22(33)34-2)31-11-26-17-19(31)28-23(30-9-13-7-8-14(10-30)35-13)29-20(17)32-16-6-4-3-5-15(16)27-21(32)18(24)25/h3-6,11-14,18H,7-10H2,1-2H3
InChIKeyYXYXFOPQTZDTAZ-UHFFFAOYSA-N
MW483.48 g/mol
LogP3.20
Rot. Bonds5

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

methyl 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propanoate (PubChem CID 58285237) has the molecular formula C23H23F2N7O3 and a molecular weight of 483.48 g/mol. Its IUPAC name is methyl 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propanoate
PubChem CID58285237
Molecular FormulaC23H23F2N7O3
Molecular Weight483.48 g/mol
Exact Mass483.18
IUPAC Namemethyl 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propanoate
SMILESCOC(=O)C(C)n1cnc2c(-n3c(C(F)F)nc4ccccc43)nc(N3CC4CCC(C3)O4)nc21
InChIInChI=1S/C23H23F2N7O3/c1-12(22(33)34-2)31-11-26-17-19(31)28-23(30-9-13-7-8-14(10-30)35-13)29-20(17)32-16-6-4-3-5-15(16)27-21(32)18(24)25/h3-6,11-14,18H,7-10H2,1-2H3
InChIKeyYXYXFOPQTZDTAZ-UHFFFAOYSA-N
XLogP3.20
TPSA100.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propanoate?
The IUPAC name of methyl 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propanoate (CID 58285237) is methyl 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propanoate.
What is the SMILES notation for methyl 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propanoate?
The canonical SMILES for methyl 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propanoate is COC(=O)C(C)n1cnc2c(-n3c(C(F)F)nc4ccccc43)nc(N3CC4CCC(C3)O4)nc21.
What is the InChIKey of methyl 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propanoate?
The InChIKey is YXYXFOPQTZDTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7O3/c1-12(22(33)34-2)31-11-26-17-19(31)28-23(30-9-13-7-8-14(10-30)35-13)29-20(17)32-16-6-4-3-5-15(16)27-21(32)18(24)25/h3-6,11-14,18H,7-10H2,1-2H3.
What are the key properties of methyl 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propanoate?
methyl 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propanoate has a molecular weight of 483.48 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propanoate is sourced from PubChem (CID 58285237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).