N-[3-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]propyl]acetamide

C27H22F2N8O3 — CID 59727076

IUPACN-[3-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]propyl]acetamide
SMILESCC(=O)NCCCn1c(=O)n(C2CCOc3c(F)ccc(F)c32)c2nc(-n3cnc4ccc(C#N)cc43)ncc21
InChIInChI=1S/C27H22F2N8O3/c1-15(38)31-8-2-9-35-22-13-32-26(36-14-33-19-6-3-16(12-30)11-21(19)36)34-25(22)37(27(35)39)20-7-10-40-24-18(29)5-4-17(28)23(20)24/h3-6,11,13-14,20H,2,7-10H2,1H3,(H,31,38)
InChIKeyVQUDYZIAKXBGTQ-UHFFFAOYSA-N
MW544.52 g/mol
LogP2.98
Rot. Bonds6

About N-[3-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]propyl]acetamide

N-[3-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]propyl]acetamide (PubChem CID 59727076) has the molecular formula C27H22F2N8O3 and a molecular weight of 544.52 g/mol. Its IUPAC name is N-[3-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]propyl]acetamide
PubChem CID59727076
Molecular FormulaC27H22F2N8O3
Molecular Weight544.52 g/mol
Exact Mass544.18
IUPAC NameN-[3-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]propyl]acetamide
SMILESCC(=O)NCCCn1c(=O)n(C2CCOc3c(F)ccc(F)c32)c2nc(-n3cnc4ccc(C#N)cc43)ncc21
InChIInChI=1S/C27H22F2N8O3/c1-15(38)31-8-2-9-35-22-13-32-26(36-14-33-19-6-3-16(12-30)11-21(19)36)34-25(22)37(27(35)39)20-7-10-40-24-18(29)5-4-17(28)23(20)24/h3-6,11,13-14,20H,2,7-10H2,1H3,(H,31,38)
InChIKeyVQUDYZIAKXBGTQ-UHFFFAOYSA-N
XLogP2.98
TPSA132.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.52
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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)-6,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[3-(methylamino)propyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
CID 71096612
9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-(3-hydroxypropyl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one
CID 59726901
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
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-[7-[(3-fluorophenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
CID 59727033
3-[9-(oxan-4-yl)-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile
CID 71096604
3-[7-[(3-methoxyphenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
CID 59726921
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
7-[2-(cyclopentylamino)ethyl]-9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one
CID 59727112
9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[2-(dimethylamino)ethyl]-2-(6-fluorobenzimidazol-1-yl)-8H-purine-8-carbaldehyde
CID 174582413
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]propyl]acetamide?
The IUPAC name of 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) is N-[3-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]propyl]acetamide.
What is the SMILES notation for N-[3-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]propyl]acetamide?
The canonical SMILES for N-[3-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]propyl]acetamide is CC(=O)NCCCn1c(=O)n(C2CCOc3c(F)ccc(F)c32)c2nc(-n3cnc4ccc(C#N)cc43)ncc21.
What is the InChIKey of N-[3-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]propyl]acetamide?
The InChIKey is VQUDYZIAKXBGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N8O3/c1-15(38)31-8-2-9-35-22-13-32-26(36-14-33-19-6-3-16(12-30)11-21(19)36)34-25(22)37(27(35)39)20-7-10-40-24-18(29)5-4-17(28)23(20)24/h3-6,11,13-14,20H,2,7-10H2,1H3,(H,31,38).
What are the key properties of N-[3-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]propyl]acetamide?
N-[3-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]propyl]acetamide has a molecular weight of 544.52 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]propyl]acetamide is sourced from PubChem (CID 59727076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).