2-[[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]-N,N-dimethylacetamide

C21H23FN8O3 — CID 24831819

IUPAC2-[[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CNc1nc(-n2cnc3ccc(F)cc32)nc2c1[nH]c(=O)n2C1CCOCC1
InChIInChI=1S/C21H23FN8O3/c1-28(2)16(31)10-23-18-17-19(30(21(32)25-17)13-5-7-33-8-6-13)27-20(26-18)29-11-24-14-4-3-12(22)9-15(14)29/h3-4,9,11,13H,5-8,10H2,1-2H3,(H,25,32)(H,23,26,27)
InChIKeyZYYLPTUQUKYSRJ-UHFFFAOYSA-N
MW454.47 g/mol
LogP1.45
Rot. Bonds5

About 2-[[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]-N,N-dimethylacetamide

2-[[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]-N,N-dimethylacetamide (PubChem CID 24831819) has the molecular formula C21H23FN8O3 and a molecular weight of 454.47 g/mol. Its IUPAC name is 2-[[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]-N,N-dimethylacetamide
PubChem CID24831819
Molecular FormulaC21H23FN8O3
Molecular Weight454.47 g/mol
Exact Mass454.19
IUPAC Name2-[[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CNc1nc(-n2cnc3ccc(F)cc32)nc2c1[nH]c(=O)n2C1CCOCC1
InChIInChI=1S/C21H23FN8O3/c1-28(2)16(31)10-23-18-17-19(30(21(32)25-17)13-5-7-33-8-6-13)27-20(26-18)29-11-24-14-4-3-12(22)9-15(14)29/h3-4,9,11,13H,5-8,10H2,1-2H3,(H,25,32)(H,23,26,27)
InChIKeyZYYLPTUQUKYSRJ-UHFFFAOYSA-N
XLogP1.45
TPSA122.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]-N,N-dimethylacetamide with MolForge

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Related Compounds

6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
CID 59799574
2-(6-fluorobenzimidazol-1-yl)-6-[(3S)-3-fluoropyrrolidin-1-yl]-9-(oxan-4-yl)-7H-purin-8-one
CID 24830381
2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
CID 46880122
tert-butyl N-[3-[[2-(6-cyanobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]propyl]carbamate
CID 24831817
3-[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]-N-propan-2-ylbenzenesulfonamide
CID 91548002
butyl 3-[[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]azetidine-1-carboxylate
CID 24830542
3-[6-[(1-iodopiperidin-4-yl)amino]-9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 143947828
9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-N-methyl-8-oxo-7H-purine-6-carboxamide
CID 24831987
2-(6-fluorobenzimidazol-1-yl)-6-(hydroxymethyl)-9-(3,4,5,6-tetrahydro-2H-1-benzoxocin-6-yl)-7H-purin-8-one
CID 143654623
2-(6-fluorobenzimidazol-1-yl)-9-(8-oxabicyclo[3.2.1]octan-3-yl)-7H-purin-8-one
CID 59846584
2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-pyridin-4-ylpurine
CID 59704914
6-butyl-2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
CID 76625643

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]-N,N-dimethylacetamide (CID 24831819) is 2-[[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]-N,N-dimethylacetamide is CN(C)C(=O)CNc1nc(-n2cnc3ccc(F)cc32)nc2c1[nH]c(=O)n2C1CCOCC1.
What is the InChIKey of 2-[[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]-N,N-dimethylacetamide?
The InChIKey is ZYYLPTUQUKYSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN8O3/c1-28(2)16(31)10-23-18-17-19(30(21(32)25-17)13-5-7-33-8-6-13)27-20(26-18)29-11-24-14-4-3-12(22)9-15(14)29/h3-4,9,11,13H,5-8,10H2,1-2H3,(H,25,32)(H,23,26,27).
What are the key properties of 2-[[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]-N,N-dimethylacetamide?
2-[[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]-N,N-dimethylacetamide has a molecular weight of 454.47 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 24831819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).