4-[[1-(7H-purin-6-yl)piperidin-2-yl]methyl]benzonitrile

C18H18N6 — CID 167893037

IUPAC4-[[1-(7H-purin-6-yl)piperidin-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CC2CCCCN2c2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C18H18N6/c19-10-14-6-4-13(5-7-14)9-15-3-1-2-8-24(15)18-16-17(21-11-20-16)22-12-23-18/h4-7,11-12,15H,1-3,8-9H2,(H,20,21,22,23)
InChIKeyUFHPLVGCQAFZKB-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.83
Rot. Bonds3

About 4-[[1-(7H-purin-6-yl)piperidin-2-yl]methyl]benzonitrile

4-[[1-(7H-purin-6-yl)piperidin-2-yl]methyl]benzonitrile (PubChem CID 167893037) has the molecular formula C18H18N6 and a molecular weight of 318.38 g/mol. Its IUPAC name is 4-[[1-(7H-purin-6-yl)piperidin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[1-(7H-purin-6-yl)piperidin-2-yl]methyl]benzonitrile
PubChem CID167893037
Molecular FormulaC18H18N6
Molecular Weight318.38 g/mol
Exact Mass318.16
IUPAC Name4-[[1-(7H-purin-6-yl)piperidin-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CC2CCCCN2c2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C18H18N6/c19-10-14-6-4-13(5-7-14)9-15-3-1-2-8-24(15)18-16-17(21-11-20-16)22-12-23-18/h4-7,11-12,15H,1-3,8-9H2,(H,20,21,22,23)
InChIKeyUFHPLVGCQAFZKB-UHFFFAOYSA-N
XLogP2.83
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2-methylpiperidin-1-yl)-7H-purine
CID 131955162
6-[2-[(4-chlorophenoxy)methyl]pyrrolidin-1-yl]-7H-purine
CID 67314760
6-[(2S)-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7H-purine
CID 68708911
N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]propan-2-amine
CID 55090578
2-chloro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline
CID 67314434
6-[2-(naphthalen-1-yloxymethyl)pyrrolidin-1-yl]-7H-purine
CID 67446424
8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 67445125
4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline
CID 67446413
6-(2-phenylpyrrolidin-1-yl)-7H-purine
CID 172882054
8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline
CID 44553051
ethane;3-fluoro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline
CID 143922892
6-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-7H-purine
CID 67232922

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(7H-purin-6-yl)piperidin-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[1-(7H-purin-6-yl)piperidin-2-yl]methyl]benzonitrile (CID 167893037) is 4-[[1-(7H-purin-6-yl)piperidin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[1-(7H-purin-6-yl)piperidin-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[1-(7H-purin-6-yl)piperidin-2-yl]methyl]benzonitrile is N#Cc1ccc(CC2CCCCN2c2ncnc3nc[nH]c23)cc1.
What is the InChIKey of 4-[[1-(7H-purin-6-yl)piperidin-2-yl]methyl]benzonitrile?
The InChIKey is UFHPLVGCQAFZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6/c19-10-14-6-4-13(5-7-14)9-15-3-1-2-8-24(15)18-16-17(21-11-20-16)22-12-23-18/h4-7,11-12,15H,1-3,8-9H2,(H,20,21,22,23).
What are the key properties of 4-[[1-(7H-purin-6-yl)piperidin-2-yl]methyl]benzonitrile?
4-[[1-(7H-purin-6-yl)piperidin-2-yl]methyl]benzonitrile has a molecular weight of 318.38 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(7H-purin-6-yl)piperidin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 167893037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).