9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-(3-hydroxypropyl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one

C25H19F2N7O3 — CID 59726901

IUPAC9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-(3-hydroxypropyl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one
SMILES[C-]#[N+]c1ccc2ncn(-c3ncc4c(n3)n(C3CCOc5c(F)cc(F)cc53)c(=O)n4CCCO)c2c1
InChIInChI=1S/C25H19F2N7O3/c1-28-15-3-4-18-20(11-15)33(13-30-18)24-29-12-21-23(31-24)34(25(36)32(21)6-2-7-35)19-5-8-37-22-16(19)9-14(26)10-17(22)27/h3-4,9-13,19,35H,2,5-8H2
InChIKeyKBOWETQVMBADNT-UHFFFAOYSA-N
MW503.47 g/mol
LogP3.52
Rot. Bonds5

About 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-(3-hydroxypropyl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one

9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-(3-hydroxypropyl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one (PubChem CID 59726901) has the molecular formula C25H19F2N7O3 and a molecular weight of 503.47 g/mol. Its IUPAC name is 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-(3-hydroxypropyl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one.

Molecular Properties

Compound Name9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-(3-hydroxypropyl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one
PubChem CID59726901
Molecular FormulaC25H19F2N7O3
Molecular Weight503.47 g/mol
Exact Mass503.15
IUPAC Name9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-(3-hydroxypropyl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one
SMILES[C-]#[N+]c1ccc2ncn(-c3ncc4c(n3)n(C3CCOc5c(F)cc(F)cc53)c(=O)n4CCCO)c2c1
InChIInChI=1S/C25H19F2N7O3/c1-28-15-3-4-18-20(11-15)33(13-30-18)24-29-12-21-23(31-24)34(25(36)32(21)6-2-7-35)19-5-8-37-22-16(19)9-14(26)10-17(22)27/h3-4,9-13,19,35H,2,5-8H2
InChIKeyKBOWETQVMBADNT-UHFFFAOYSA-N
XLogP3.52
TPSA104.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-(2-methylpropyl)purin-8-one
CID 59726940
3-[9-[(4R)-6,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[3-(methylamino)propyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
CID 71096612
9-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one
CID 59726967
7-[2-(cyclopentylamino)ethyl]-9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one
CID 59727112
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
1-[2-[2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 59727064
tert-butyl N-[2-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]ethyl]carbamate
CID 59726882
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
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
2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]purine
CID 91034354
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-(5-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
CID 59726984

Frequently Asked Questions

What is the IUPAC name of 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-(3-hydroxypropyl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one?
The IUPAC name of 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-(3-hydroxypropyl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one (CID 59726901) is 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-(3-hydroxypropyl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one.
What is the SMILES notation for 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-(3-hydroxypropyl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one?
The canonical SMILES for 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-(3-hydroxypropyl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one is [C-]#[N+]c1ccc2ncn(-c3ncc4c(n3)n(C3CCOc5c(F)cc(F)cc53)c(=O)n4CCCO)c2c1.
What is the InChIKey of 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-(3-hydroxypropyl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one?
The InChIKey is KBOWETQVMBADNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N7O3/c1-28-15-3-4-18-20(11-15)33(13-30-18)24-29-12-21-23(31-24)34(25(36)32(21)6-2-7-35)19-5-8-37-22-16(19)9-14(26)10-17(22)27/h3-4,9-13,19,35H,2,5-8H2.
What are the key properties of 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-(3-hydroxypropyl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one?
9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-(3-hydroxypropyl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one has a molecular weight of 503.47 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-(3-hydroxypropyl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one is sourced from PubChem (CID 59726901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).