2-(benzimidazol-1-yl)-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one

C21H15FN6O2 — CID 11951225

IUPAC2-(benzimidazol-1-yl)-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOc2ccc(F)cc21
InChIInChI=1S/C21H15FN6O2/c22-12-5-6-18-13(9-12)16(7-8-30-18)28-19-15(25-21(28)29)10-23-20(26-19)27-11-24-14-3-1-2-4-17(14)27/h1-6,9-11,16H,7-8H2,(H,25,29)
InChIKeyMRYVGOHMJFCIFR-UHFFFAOYSA-N
MW402.39 g/mol
LogP2.97
Rot. Bonds2

About 2-(benzimidazol-1-yl)-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one

2-(benzimidazol-1-yl)-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one (PubChem CID 11951225) has the molecular formula C21H15FN6O2 and a molecular weight of 402.39 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
PubChem CID11951225
Molecular FormulaC21H15FN6O2
Molecular Weight402.39 g/mol
Exact Mass402.12
IUPAC Name2-(benzimidazol-1-yl)-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOc2ccc(F)cc21
InChIInChI=1S/C21H15FN6O2/c22-12-5-6-18-13(9-12)16(7-8-30-18)28-19-15(25-21(28)29)10-23-20(26-19)27-11-24-14-3-1-2-4-17(14)27/h1-6,9-11,16H,7-8H2,(H,25,29)
InChIKeyMRYVGOHMJFCIFR-UHFFFAOYSA-N
XLogP2.97
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(benzimidazol-1-yl)-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one with MolForge

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Related Compounds

N-(1-(8-((3-methyl-4-((1-methyl-1H-benzo(d)imidazol-5-yl)oxy)phenyl)amino)pyrimido(5,4-d)pyrimidin-2-yl)piperidin-4-yl)acrylamide
CID 160283094
4-(7-fluoro-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzo[d]imidazol-5-yl)pyrimidin-2-amine
CID 44129168
1-(9-(8-fluorochroman-4-yl)-8-oxo-8,9-dihydro-7H-purin-2-yl)-1H-benzo[d]imidazole-6-carbonitrile
CID 45375956
N-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide;hydrochloride
CID 49860621
12-Benzyl-4-(2-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 11047311
N-(2,6-difluorophenyl)-4-(4-(6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-ylamino)-2-methylphenoxy)piperidine-1-carboxamide
CID 11203411
(R)-2-(1H-benzo[d]imidazol-1-yl)-9-(8-fluorochroman-4-yl)-7H-purin-8(9H)-one
CID 11844913
2-(4-Benzyloxy-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CID 15872390
4-[5-(4-Fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-2-o-tolyloxy-pyrimidine
CID 15887012
7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(2-(pyridin-2-yl)ethylamino)-7H-purin-8(9H)-one
CID 16064711
phenyl 3-(1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)ethyl)piperidine-1-carboxylate
CID 18332663
4-(4-Benzyloxyanilino)-6-(N-methylimidazol-5-yl)pyrido[3,4-d]pyrimidine
CID 22112846

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one?
The IUPAC name of 2-(benzimidazol-1-yl)-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one (CID 11951225) is 2-(benzimidazol-1-yl)-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one.
What is the SMILES notation for 2-(benzimidazol-1-yl)-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one?
The canonical SMILES for 2-(benzimidazol-1-yl)-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one is O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOc2ccc(F)cc21.
What is the InChIKey of 2-(benzimidazol-1-yl)-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one?
The InChIKey is MRYVGOHMJFCIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN6O2/c22-12-5-6-18-13(9-12)16(7-8-30-18)28-19-15(25-21(28)29)10-23-20(26-19)27-11-24-14-3-1-2-4-17(14)27/h1-6,9-11,16H,7-8H2,(H,25,29).
What are the key properties of 2-(benzimidazol-1-yl)-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one?
2-(benzimidazol-1-yl)-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one has a molecular weight of 402.39 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one is sourced from PubChem (CID 11951225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).