2-(6-aminobenzimidazol-1-yl)-9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7-(3-methoxypropyl)purin-8-one

C26H27N7O3 — CID 89193078

IUPAC2-(6-aminobenzimidazol-1-yl)-9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7-(3-methoxypropyl)purin-8-one
SMILESCOCCCn1c(=O)n([C@@H]2CC[C@@H](O)c3ccccc32)c2nc(-n3cnc4ccc(N)cc43)ncc21
InChIInChI=1S/C26H27N7O3/c1-36-12-4-11-31-22-14-28-25(32-15-29-19-8-7-16(27)13-21(19)32)30-24(22)33(26(31)35)20-9-10-23(34)18-6-3-2-5-17(18)20/h2-3,5-8,13-15,20,23,34H,4,9-12,27H2,1H3/t20-,23-/m1/s1
InChIKeyGNEALJARELOFOQ-NFBKMPQASA-N
MW485.55 g/mol
LogP2.97
Rot. Bonds6

About 2-(6-aminobenzimidazol-1-yl)-9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7-(3-methoxypropyl)purin-8-one

2-(6-aminobenzimidazol-1-yl)-9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7-(3-methoxypropyl)purin-8-one (PubChem CID 89193078) has the molecular formula C26H27N7O3 and a molecular weight of 485.55 g/mol. Its IUPAC name is 2-(6-aminobenzimidazol-1-yl)-9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7-(3-methoxypropyl)purin-8-one.

Molecular Properties

Compound Name2-(6-aminobenzimidazol-1-yl)-9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7-(3-methoxypropyl)purin-8-one
PubChem CID89193078
Molecular FormulaC26H27N7O3
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC Name2-(6-aminobenzimidazol-1-yl)-9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7-(3-methoxypropyl)purin-8-one
SMILESCOCCCn1c(=O)n([C@@H]2CC[C@@H](O)c3ccccc32)c2nc(-n3cnc4ccc(N)cc43)ncc21
InChIInChI=1S/C26H27N7O3/c1-36-12-4-11-31-22-14-28-25(32-15-29-19-8-7-16(27)13-21(19)32)30-24(22)33(26(31)35)20-9-10-23(34)18-6-3-2-5-17(18)20/h2-3,5-8,13-15,20,23,34H,4,9-12,27H2,1H3/t20-,23-/m1/s1
InChIKeyGNEALJARELOFOQ-NFBKMPQASA-N
XLogP2.97
TPSA126.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[9-[(4R)-4-hydroxy-8a-methyl-2,3,4,4a-tetrahydro-1H-naphthalen-1-yl]-7-(3-hydroxypropyl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
CID 143788389
7-[2-(cyclopentylamino)ethyl]-9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one
CID 59727112
9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-(3-hydroxypropyl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one
CID 59726901
N-[3-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]propyl]acetamide
CID 59727076
9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-(2-methylpropyl)purin-8-one
CID 59726940
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
3-amino-N-[6-(4-hydroxypiperidine-1-carbonyl)-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide
CID 70319496
3-amino-N-[6-(3-hydroxypiperidine-1-carbonyl)-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide
CID 70318590
9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-N-methyl-8-oxo-7H-purine-6-carboxamide
CID 24831987
3-amino-N-[3-(3-methoxypropyl)-6-(2-methylpyrrolidine-1-carbonyl)imidazo[4,5-b]pyridin-2-yl]benzamide
CID 70318294
1-(3-methoxypropyl)-3-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]benzimidazol-2-one;4-methylpyridin-2-amine
CID 142839975
3-amino-N-[6-(3,5-dimethylpiperidine-1-carbonyl)-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide
CID 70319093

Frequently Asked Questions

What is the IUPAC name of 2-(6-aminobenzimidazol-1-yl)-9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7-(3-methoxypropyl)purin-8-one?
The IUPAC name of 2-(6-aminobenzimidazol-1-yl)-9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7-(3-methoxypropyl)purin-8-one (CID 89193078) is 2-(6-aminobenzimidazol-1-yl)-9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7-(3-methoxypropyl)purin-8-one.
What is the SMILES notation for 2-(6-aminobenzimidazol-1-yl)-9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7-(3-methoxypropyl)purin-8-one?
The canonical SMILES for 2-(6-aminobenzimidazol-1-yl)-9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7-(3-methoxypropyl)purin-8-one is COCCCn1c(=O)n([C@@H]2CC[C@@H](O)c3ccccc32)c2nc(-n3cnc4ccc(N)cc43)ncc21.
What is the InChIKey of 2-(6-aminobenzimidazol-1-yl)-9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7-(3-methoxypropyl)purin-8-one?
The InChIKey is GNEALJARELOFOQ-NFBKMPQASA-N. The full InChI is InChI=1S/C26H27N7O3/c1-36-12-4-11-31-22-14-28-25(32-15-29-19-8-7-16(27)13-21(19)32)30-24(22)33(26(31)35)20-9-10-23(34)18-6-3-2-5-17(18)20/h2-3,5-8,13-15,20,23,34H,4,9-12,27H2,1H3/t20-,23-/m1/s1.
What are the key properties of 2-(6-aminobenzimidazol-1-yl)-9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7-(3-methoxypropyl)purin-8-one?
2-(6-aminobenzimidazol-1-yl)-9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7-(3-methoxypropyl)purin-8-one has a molecular weight of 485.55 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminobenzimidazol-1-yl)-9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7-(3-methoxypropyl)purin-8-one is sourced from PubChem (CID 89193078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).