7-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5,5-dimethyloxan-2-yl]-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-imidazo[4,5-c]pyridin-1-ylpurin-8-one

C39H32FN13O4 — CID 143306683

IUPAC7-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5,5-dimethyloxan-2-yl]-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-imidazo[4,5-c]pyridin-1-ylpurin-8-one
SMILESCC1(C)COC(n2c(=O)n([C@@H]3CCOc4c(F)cccc43)c3nc(-n4cnc5cnccc54)ncc32)CC1n1c(=O)[nH]c2cnc(-n3cnc4ccccc43)nc21
InChIInChI=1S/C39H32FN13O4/c1-39(2)18-57-31(14-30(39)53-33-25(46-37(53)54)16-42-35(47-33)49-19-44-23-8-3-4-9-27(23)49)51-29-17-43-36(50-20-45-24-15-41-12-10-28(24)50)48-34(29)52(38(51)55)26-11-13-56-32-21(26)6-5-7-22(32)40/h3-10,12,15-17,19-20,26,30-31H,11,13-14,18H2,1-2H3,(H,46,54)/t26-,30?,31?/m1/s1
InChIKeyXQQGREJMSUXYDF-GXUJUKEASA-N
MW765.77 g/mol
LogP4.80
Rot. Bonds5

About 7-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5,5-dimethyloxan-2-yl]-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-imidazo[4,5-c]pyridin-1-ylpurin-8-one

7-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5,5-dimethyloxan-2-yl]-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-imidazo[4,5-c]pyridin-1-ylpurin-8-one (PubChem CID 143306683) has the molecular formula C39H32FN13O4 and a molecular weight of 765.77 g/mol. Its IUPAC name is 7-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5,5-dimethyloxan-2-yl]-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-imidazo[4,5-c]pyridin-1-ylpurin-8-one.

Molecular Properties

Compound Name7-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5,5-dimethyloxan-2-yl]-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-imidazo[4,5-c]pyridin-1-ylpurin-8-one
PubChem CID143306683
Molecular FormulaC39H32FN13O4
Molecular Weight765.77 g/mol
Exact Mass765.27
IUPAC Name7-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5,5-dimethyloxan-2-yl]-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-imidazo[4,5-c]pyridin-1-ylpurin-8-one
SMILESCC1(C)COC(n2c(=O)n([C@@H]3CCOc4c(F)cccc43)c3nc(-n4cnc5cnccc54)ncc32)CC1n1c(=O)[nH]c2cnc(-n3cnc4ccccc43)nc21
InChIInChI=1S/C39H32FN13O4/c1-39(2)18-57-31(14-30(39)53-33-25(46-37(53)54)16-42-35(47-33)49-19-44-23-8-3-4-9-27(23)49)51-29-17-43-36(50-20-45-24-15-41-12-10-28(24)50)48-34(29)52(38(51)55)26-11-13-56-32-21(26)6-5-7-22(32)40/h3-10,12,15-17,19-20,26,30-31H,11,13-14,18H2,1-2H3,(H,46,54)/t26-,30?,31?/m1/s1
InChIKeyXQQGREJMSUXYDF-GXUJUKEASA-N
XLogP4.80
TPSA183.27 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.77
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze 7-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5,5-dimethyloxan-2-yl]-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-imidazo[4,5-c]pyridin-1-ylpurin-8-one with MolForge

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Launch Full Analysis

Related Compounds

1-(9-(8-fluorochroman-4-yl)-8-oxo-8,9-dihydro-7H-purin-2-yl)-1H-benzo[d]imidazole-6-carbonitrile
CID 45375956
(R)-2-(1H-benzo[d]imidazol-1-yl)-9-(8-fluorochroman-4-yl)-7H-purin-8(9H)-one
CID 11844913
2-(benzimidazol-1-yl)-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
CID 11951225
(+/-)-2-(1H-benzo[d]imidazol-1-yl)-9-(chroman-4-yl)-7H-purin-8(9H)-one
CID 46879422
2-(benzimidazol-1-yl)-9-(5-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
CID 46879423
(+/-)-2-(1H-benzo[d]imidazol-1-yl)-9-(7-fluorochroman-4-yl)-7H-purin-8(9H)-one
CID 46879484
2-(benzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
CID 46879485
(S)-2-(1H-benzo[d]imidazol-1-yl)-9-(8-fluorochroman-4-yl)-7H-purin-8(9H)-one
CID 46879546
9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one
CID 56592817
8H-Purin-8-one, 2-(6-fluoro-1H-benzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-1-benzopyran-4-yl]-7,9-dihydro-
CID 49831024
US11834453, Example 284
CID 167318590
US11834453, Example 454
CID 167318632

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5,5-dimethyloxan-2-yl]-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-imidazo[4,5-c]pyridin-1-ylpurin-8-one?
The IUPAC name of 7-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5,5-dimethyloxan-2-yl]-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-imidazo[4,5-c]pyridin-1-ylpurin-8-one (CID 143306683) is 7-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5,5-dimethyloxan-2-yl]-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-imidazo[4,5-c]pyridin-1-ylpurin-8-one.
What is the SMILES notation for 7-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5,5-dimethyloxan-2-yl]-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-imidazo[4,5-c]pyridin-1-ylpurin-8-one?
The canonical SMILES for 7-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5,5-dimethyloxan-2-yl]-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-imidazo[4,5-c]pyridin-1-ylpurin-8-one is CC1(C)COC(n2c(=O)n([C@@H]3CCOc4c(F)cccc43)c3nc(-n4cnc5cnccc54)ncc32)CC1n1c(=O)[nH]c2cnc(-n3cnc4ccccc43)nc21.
What is the InChIKey of 7-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5,5-dimethyloxan-2-yl]-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-imidazo[4,5-c]pyridin-1-ylpurin-8-one?
The InChIKey is XQQGREJMSUXYDF-GXUJUKEASA-N. The full InChI is InChI=1S/C39H32FN13O4/c1-39(2)18-57-31(14-30(39)53-33-25(46-37(53)54)16-42-35(47-33)49-19-44-23-8-3-4-9-27(23)49)51-29-17-43-36(50-20-45-24-15-41-12-10-28(24)50)48-34(29)52(38(51)55)26-11-13-56-32-21(26)6-5-7-22(32)40/h3-10,12,15-17,19-20,26,30-31H,11,13-14,18H2,1-2H3,(H,46,54)/t26-,30?,31?/m1/s1.
What are the key properties of 7-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5,5-dimethyloxan-2-yl]-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-imidazo[4,5-c]pyridin-1-ylpurin-8-one?
7-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5,5-dimethyloxan-2-yl]-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-imidazo[4,5-c]pyridin-1-ylpurin-8-one has a molecular weight of 765.77 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5,5-dimethyloxan-2-yl]-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-imidazo[4,5-c]pyridin-1-ylpurin-8-one is sourced from PubChem (CID 143306683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).