2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-pyridin-4-ylpurine

C22H18FN7O — CID 59704914

IUPAC2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-pyridin-4-ylpurine
SMILESFc1ccc2ncn(-c3ncc4nc(-c5ccncc5)n(C5CCOCC5)c4n3)c2c1
InChIInChI=1S/C22H18FN7O/c23-15-1-2-17-19(11-15)29(13-26-17)22-25-12-18-21(28-22)30(16-5-9-31-10-6-16)20(27-18)14-3-7-24-8-4-14/h1-4,7-8,11-13,16H,5-6,9-10H2
InChIKeyVVPLEGKAYUGWLS-UHFFFAOYSA-N
MW415.43 g/mol
LogP3.72
Rot. Bonds3

About 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-pyridin-4-ylpurine

2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-pyridin-4-ylpurine (PubChem CID 59704914) has the molecular formula C22H18FN7O and a molecular weight of 415.43 g/mol. Its IUPAC name is 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-pyridin-4-ylpurine.

Molecular Properties

Compound Name2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-pyridin-4-ylpurine
PubChem CID59704914
Molecular FormulaC22H18FN7O
Molecular Weight415.43 g/mol
Exact Mass415.16
IUPAC Name2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-pyridin-4-ylpurine
SMILESFc1ccc2ncn(-c3ncc4nc(-c5ccncc5)n(C5CCOCC5)c4n3)c2c1
InChIInChI=1S/C22H18FN7O/c23-15-1-2-17-19(11-15)29(13-26-17)22-25-12-18-21(28-22)30(16-5-9-31-10-6-16)20(27-18)14-3-7-24-8-4-14/h1-4,7-8,11-13,16H,5-6,9-10H2
InChIKeyVVPLEGKAYUGWLS-UHFFFAOYSA-N
XLogP3.72
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

8-(3-bromophenyl)-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine
CID 59705025
2-(benzimidazol-1-yl)-9-(oxan-4-yl)-8-phenylpurine
CID 59705009
2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
CID 46880122
3-[8-(4-methoxyphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile
CID 24955117
3-[8-(3-methylphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile
CID 24954756
6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
CID 59799574
2-(6-chlorobenzimidazol-1-yl)-9-(4-methoxycyclohexyl)-8-pyrimidin-5-ylpurine
CID 59704991
3-[9-(oxan-4-yl)-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile
CID 71096604
2-(6-fluorobenzimidazol-1-yl)-6-[(3S)-3-fluoropyrrolidin-1-yl]-9-(oxan-4-yl)-7H-purin-8-one
CID 24830381
2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]purine
CID 91034354
2-(6-fluorobenzimidazol-1-yl)-9-(8-oxabicyclo[3.2.1]octan-3-yl)-7H-purin-8-one
CID 59846584
3-[7-[(3-fluorophenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
CID 59727033

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-pyridin-4-ylpurine?
The IUPAC name of 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-pyridin-4-ylpurine (CID 59704914) is 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-pyridin-4-ylpurine.
What is the SMILES notation for 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-pyridin-4-ylpurine?
The canonical SMILES for 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-pyridin-4-ylpurine is Fc1ccc2ncn(-c3ncc4nc(-c5ccncc5)n(C5CCOCC5)c4n3)c2c1.
What is the InChIKey of 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-pyridin-4-ylpurine?
The InChIKey is VVPLEGKAYUGWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN7O/c23-15-1-2-17-19(11-15)29(13-26-17)22-25-12-18-21(28-22)30(16-5-9-31-10-6-16)20(27-18)14-3-7-24-8-4-14/h1-4,7-8,11-13,16H,5-6,9-10H2.
What are the key properties of 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-pyridin-4-ylpurine?
2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-pyridin-4-ylpurine has a molecular weight of 415.43 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-pyridin-4-ylpurine is sourced from PubChem (CID 59704914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).