3-[9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carboxamide

C22H17N7O3 — CID 70798249

IUPAC3-[9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2ncn(-c3ncc4[nH]c(=O)n([C@@H]5CCOc6ccccc65)c4n3)c2c1
InChIInChI=1S/C22H17N7O3/c23-19(30)12-5-6-14-17(9-12)28(11-25-14)21-24-10-15-20(27-21)29(22(31)26-15)16-7-8-32-18-4-2-1-3-13(16)18/h1-6,9-11,16H,7-8H2,(H2,23,30)(H,26,31)/t16-/m1/s1
InChIKeyGAKJJGJMONXKMB-MRXNPFEDSA-N
MW427.42 g/mol
LogP1.93
Rot. Bonds3

About 3-[9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carboxamide

3-[9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carboxamide (PubChem CID 70798249) has the molecular formula C22H17N7O3 and a molecular weight of 427.42 g/mol. Its IUPAC name is 3-[9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-[9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carboxamide
PubChem CID70798249
Molecular FormulaC22H17N7O3
Molecular Weight427.42 g/mol
Exact Mass427.14
IUPAC Name3-[9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2ncn(-c3ncc4[nH]c(=O)n([C@@H]5CCOc6ccccc65)c4n3)c2c1
InChIInChI=1S/C22H17N7O3/c23-19(30)12-5-6-14-17(9-12)28(11-25-14)21-24-10-15-20(27-21)29(22(31)26-15)16-7-8-32-18-4-2-1-3-13(16)18/h1-6,9-11,16H,7-8H2,(H2,23,30)(H,26,31)/t16-/m1/s1
InChIKeyGAKJJGJMONXKMB-MRXNPFEDSA-N
XLogP1.93
TPSA133.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(benzimidazol-1-yl)-9-[(1R,4S)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one
CID 70798247
2-(benzimidazol-1-yl)-9-[(4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one
CID 59846304
2-(benzimidazol-1-yl)-9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one
CID 71218910
3-[9-[(4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 70798193
9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-N-methyl-8-oxo-7H-purine-6-carboxamide
CID 24831987
2-(benzimidazol-1-yl)-9-(1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-8-one
CID 141158633
9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-imidazo[4,5-c]pyridin-1-yl-7H-purin-8-one
CID 59846357
2-(benzimidazol-1-yl)-9-[(1R,4R)-5,7-difluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one
CID 59846348
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-(benzimidazol-1-yl)-7-[(4S)-4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-9-[(4S)-5,6-difluoro-3,4-dihydro-2H-chromen-4-yl]purin-8-one
CID 143306727
2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
CID 46880122
2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-7-fluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one
CID 59846467

Frequently Asked Questions

What is the IUPAC name of 3-[9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carboxamide?
The IUPAC name of 3-[9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carboxamide (CID 70798249) is 3-[9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carboxamide.
What is the SMILES notation for 3-[9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carboxamide?
The canonical SMILES for 3-[9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carboxamide is NC(=O)c1ccc2ncn(-c3ncc4[nH]c(=O)n([C@@H]5CCOc6ccccc65)c4n3)c2c1.
What is the InChIKey of 3-[9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carboxamide?
The InChIKey is GAKJJGJMONXKMB-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H17N7O3/c23-19(30)12-5-6-14-17(9-12)28(11-25-14)21-24-10-15-20(27-21)29(22(31)26-15)16-7-8-32-18-4-2-1-3-13(16)18/h1-6,9-11,16H,7-8H2,(H2,23,30)(H,26,31)/t16-/m1/s1.
What are the key properties of 3-[9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carboxamide?
3-[9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carboxamide has a molecular weight of 427.42 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 70798249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).