2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile

C12H12ClN5O2 — CID 162680307

IUPAC2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile
SMILESN#CCn1c(=O)n(C2CCOCC2)c2nc(Cl)ncc21
InChIInChI=1S/C12H12ClN5O2/c13-11-15-7-9-10(16-11)18(8-1-5-20-6-2-8)12(19)17(9)4-3-14/h7-8H,1-2,4-6H2
InChIKeyMBPAOXNNKGHDCY-UHFFFAOYSA-N
MW293.71 g/mol
LogP1.12
Rot. Bonds2

About 2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile

2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile (PubChem CID 162680307) has the molecular formula C12H12ClN5O2 and a molecular weight of 293.71 g/mol. Its IUPAC name is 2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile
PubChem CID162680307
Molecular FormulaC12H12ClN5O2
Molecular Weight293.71 g/mol
Exact Mass293.07
IUPAC Name2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile
SMILESN#CCn1c(=O)n(C2CCOCC2)c2nc(Cl)ncc21
InChIInChI=1S/C12H12ClN5O2/c13-11-15-7-9-10(16-11)18(8-1-5-20-6-2-8)12(19)17(9)4-3-14/h7-8H,1-2,4-6H2
InChIKeyMBPAOXNNKGHDCY-UHFFFAOYSA-N
XLogP1.12
TPSA85.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-7-methyl-9-(2-oxaspiro[3.5]nonan-7-yl)purin-8-one
CID 156565107
3-chloro-8-methyl-5-(oxan-4-yl)purino[7,8-a]imidazole
CID 156894904
2-(2-chloro-7-methyl-8-oxopurin-9-yl)oxane-4-carbonitrile
CID 175688499
3-[9-(oxan-4-yl)-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile
CID 71096604
2-chloro-7-methyl-9-[(7R)-4-oxaspiro[2.5]octan-7-yl]purin-8-one
CID 164544813
3-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-(2,2,2-trifluoroethyl)purin-2-yl]amino]benzonitrile
CID 171617902
2-chloro-7-[(2,4-dimethoxyphenyl)methyl]-9-(oxan-4-yl)purin-8-one;2-chloro-5-N-[(2,4-dimethoxyphenyl)methyl]-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;2-chloro-4-N-(oxan-4-yl)pyrimidine-4,5-diamine
CID 159072223
3-[7-[(3-fluorophenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
CID 59727033
10-chloro-7-(oxan-4-yl)-5-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaene
CID 156894891
2-imidazol-1-yl-7-methyl-9-(oxan-4-yl)purin-8-one
CID 123304227
2-chloro-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one
CID 87278369
3-[7-[(3-methoxyphenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
CID 59726921

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile?
The IUPAC name of 2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile (CID 162680307) is 2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile.
What is the SMILES notation for 2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile?
The canonical SMILES for 2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile is N#CCn1c(=O)n(C2CCOCC2)c2nc(Cl)ncc21.
What is the InChIKey of 2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile?
The InChIKey is MBPAOXNNKGHDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O2/c13-11-15-7-9-10(16-11)18(8-1-5-20-6-2-8)12(19)17(9)4-3-14/h7-8H,1-2,4-6H2.
What are the key properties of 2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile?
2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile has a molecular weight of 293.71 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile is sourced from PubChem (CID 162680307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).