2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]hexane-1,4-diol

C42H42F4N14O4 — CID 91169427

IUPAC2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]hexane-1,4-diol
SMILESCCC(O)CC(CO)(n1cnc2c(-n3c(C(F)F)nc4ccccc43)nc(N3CCOCC3)nc21)n1cnc2c(-n3c(C(F)F)nc4ccccc43)nc(N3CC4CCC(C3)O4)nc21
InChIInChI=1S/C42H42F4N14O4/c1-2-23(62)17-42(20-61,57-21-47-30-34(57)51-40(55-13-15-63-16-14-55)53-36(30)59-28-9-5-3-7-26(28)49-38(59)32(43)44)58-22-48-31-35(58)52-41(56-18-24-11-12-25(19-56)64-24)54-37(31)60-29-10-6-4-8-27(29)50-39(60)33(45)46/h3-10,21-25,32-33,61-62H,2,11-20H2,1H3
InChIKeyHNADRVBSECLGPJ-UHFFFAOYSA-N
MW882.88 g/mol
LogP5.08
Rot. Bonds12

About 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]hexane-1,4-diol

2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]hexane-1,4-diol (PubChem CID 91169427) has the molecular formula C42H42F4N14O4 and a molecular weight of 882.88 g/mol. Its IUPAC name is 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]hexane-1,4-diol.

Molecular Properties

Compound Name2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]hexane-1,4-diol
PubChem CID91169427
Molecular FormulaC42H42F4N14O4
Molecular Weight882.88 g/mol
Exact Mass882.34
IUPAC Name2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]hexane-1,4-diol
SMILESCCC(O)CC(CO)(n1cnc2c(-n3c(C(F)F)nc4ccccc43)nc(N3CCOCC3)nc21)n1cnc2c(-n3c(C(F)F)nc4ccccc43)nc(N3CC4CCC(C3)O4)nc21
InChIInChI=1S/C42H42F4N14O4/c1-2-23(62)17-42(20-61,57-21-47-30-34(57)51-40(55-13-15-63-16-14-55)53-36(30)59-28-9-5-3-7-26(28)49-38(59)32(43)44)58-22-48-31-35(58)52-41(56-18-24-11-12-25(19-56)64-24)54-37(31)60-29-10-6-4-8-27(29)50-39(60)33(45)46/h3-10,21-25,32-33,61-62H,2,11-20H2,1H3
InChIKeyHNADRVBSECLGPJ-UHFFFAOYSA-N
XLogP5.08
TPSA188.24 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.88
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]hexane-1,4-diol with MolForge

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Related Compounds

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
2-[6-[2-(Difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]ethanol
CID 44609070
3-[9-Butan-2-yl-6-[2-(difluoromethyl)benzimidazol-1-yl]purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 44609225
3-[6-[2-(Difluoromethyl)benzimidazol-1-yl]-9-(oxan-4-yl)purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 44609226
4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]-N,N-dimethylpiperidine-1-carboxamide
CID 44609227
3-[6-[2-(Difluoromethyl)benzimidazol-1-yl]-9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 44609228
3-[6-[2-(Difluoromethyl)benzimidazol-1-yl]-9-(oxan-2-yl)purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 58285226
[4-[2-[6-[2-(Difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]ethyl]piperazin-1-yl]-methyl-methylidene-oxo-lambda6-sulfane
CID 58285360
2-[6-[2-(Difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propan-1-ol
CID 67119473
(5S)-3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(oxan-2-yl)purin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 68185960
2-[6-[2-(Difluoromethyl)benzimidazol-1-yl]-2-[methyl-[(5-methyloxolan-2-yl)methyl]amino]purin-9-yl]propan-1-ol
CID 68317586
2-[6-[2-(Difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]prop-1-en-1-ol
CID 89972158

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]hexane-1,4-diol?
The IUPAC name of 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]hexane-1,4-diol (CID 91169427) is 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]hexane-1,4-diol.
What is the SMILES notation for 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]hexane-1,4-diol?
The canonical SMILES for 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]hexane-1,4-diol is CCC(O)CC(CO)(n1cnc2c(-n3c(C(F)F)nc4ccccc43)nc(N3CCOCC3)nc21)n1cnc2c(-n3c(C(F)F)nc4ccccc43)nc(N3CC4CCC(C3)O4)nc21.
What is the InChIKey of 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]hexane-1,4-diol?
The InChIKey is HNADRVBSECLGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F4N14O4/c1-2-23(62)17-42(20-61,57-21-47-30-34(57)51-40(55-13-15-63-16-14-55)53-36(30)59-28-9-5-3-7-26(28)49-38(59)32(43)44)58-22-48-31-35(58)52-41(56-18-24-11-12-25(19-56)64-24)54-37(31)60-29-10-6-4-8-27(29)50-39(60)33(45)46/h3-10,21-25,32-33,61-62H,2,11-20H2,1H3.
What are the key properties of 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]hexane-1,4-diol?
2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]hexane-1,4-diol has a molecular weight of 882.88 g/mol, XLogP of 5.08, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]hexane-1,4-diol is sourced from PubChem (CID 91169427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).