2-(2-chloro-7-methyl-8-oxopurin-9-yl)oxane-4-carbonitrile

C12H12ClN5O2 — CID 175688499

IUPAC2-(2-chloro-7-methyl-8-oxopurin-9-yl)oxane-4-carbonitrile
SMILESCn1c(=O)n(C2CC(C#N)CCO2)c2nc(Cl)ncc21
InChIInChI=1S/C12H12ClN5O2/c1-17-8-6-15-11(13)16-10(8)18(12(17)19)9-4-7(5-14)2-3-20-9/h6-7,9H,2-4H2,1H3
InChIKeyCUMWGPIDRUIXGV-UHFFFAOYSA-N
MW293.71 g/mol
LogP1.23
Rot. Bonds1

About 2-(2-chloro-7-methyl-8-oxopurin-9-yl)oxane-4-carbonitrile

2-(2-chloro-7-methyl-8-oxopurin-9-yl)oxane-4-carbonitrile (PubChem CID 175688499) has the molecular formula C12H12ClN5O2 and a molecular weight of 293.71 g/mol. Its IUPAC name is 2-(2-chloro-7-methyl-8-oxopurin-9-yl)oxane-4-carbonitrile.

Molecular Properties

Compound Name2-(2-chloro-7-methyl-8-oxopurin-9-yl)oxane-4-carbonitrile
PubChem CID175688499
Molecular FormulaC12H12ClN5O2
Molecular Weight293.71 g/mol
Exact Mass293.07
IUPAC Name2-(2-chloro-7-methyl-8-oxopurin-9-yl)oxane-4-carbonitrile
SMILESCn1c(=O)n(C2CC(C#N)CCO2)c2nc(Cl)ncc21
InChIInChI=1S/C12H12ClN5O2/c1-17-8-6-15-11(13)16-10(8)18(12(17)19)9-4-7(5-14)2-3-20-9/h6-7,9H,2-4H2,1H3
InChIKeyCUMWGPIDRUIXGV-UHFFFAOYSA-N
XLogP1.23
TPSA85.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-7-methyl-9-[(7R)-4-oxaspiro[2.5]octan-7-yl]purin-8-one
CID 164544813
2-chloro-7-methyl-9-(2-oxaspiro[3.5]nonan-7-yl)purin-8-one
CID 156565107
3-(7-methyl-2-methylsulfanyl-8-oxopurin-9-yl)cyclobutane-1-carbonitrile
CID 156889831
2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile
CID 162680307
2-chloro-7-methyl-9-(pyrrolidine-1-carbonyl)purin-8-one
CID 88581581
4-(2,7-dimethyl-8-oxopurin-9-yl)-1-methylcyclohexane-1-carbonitrile
CID 163850746
2-chloro-7-methyl-9-(1-methyl-4-oxocyclohexyl)purin-8-one
CID 146275494
2-chloro-7-methyl-9-[(3-methyl-2-oxoazetidin-3-yl)methyl]purin-8-one
CID 175142908
2-chloro-9-[4-(2-methoxyethyl)oxan-4-yl]-7-methylpurin-8-one
CID 162717769
2-[[9-(4-cyanocyclohexyl)-7-methyl-8-oxopurin-2-yl]amino]-3-methylbenzonitrile
CID 175712462
4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]cyclohexane-1-carbonitrile
CID 156576393
2-chloro-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one
CID 87278369

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-7-methyl-8-oxopurin-9-yl)oxane-4-carbonitrile?
The IUPAC name of 2-(2-chloro-7-methyl-8-oxopurin-9-yl)oxane-4-carbonitrile (CID 175688499) is 2-(2-chloro-7-methyl-8-oxopurin-9-yl)oxane-4-carbonitrile.
What is the SMILES notation for 2-(2-chloro-7-methyl-8-oxopurin-9-yl)oxane-4-carbonitrile?
The canonical SMILES for 2-(2-chloro-7-methyl-8-oxopurin-9-yl)oxane-4-carbonitrile is Cn1c(=O)n(C2CC(C#N)CCO2)c2nc(Cl)ncc21.
What is the InChIKey of 2-(2-chloro-7-methyl-8-oxopurin-9-yl)oxane-4-carbonitrile?
The InChIKey is CUMWGPIDRUIXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O2/c1-17-8-6-15-11(13)16-10(8)18(12(17)19)9-4-7(5-14)2-3-20-9/h6-7,9H,2-4H2,1H3.
What are the key properties of 2-(2-chloro-7-methyl-8-oxopurin-9-yl)oxane-4-carbonitrile?
2-(2-chloro-7-methyl-8-oxopurin-9-yl)oxane-4-carbonitrile has a molecular weight of 293.71 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-7-methyl-8-oxopurin-9-yl)oxane-4-carbonitrile is sourced from PubChem (CID 175688499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).