9-[5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile

C22H20N6O2 — CID 142057184

IUPAC9-[5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile
SMILESN#Cc1nc(NCc2cccc3ccccc23)c2ncn(C3CCC(CO)O3)c2n1
InChIInChI=1S/C22H20N6O2/c23-10-18-26-21(24-11-15-6-3-5-14-4-1-2-7-17(14)15)20-22(27-18)28(13-25-20)19-9-8-16(12-29)30-19/h1-7,13,16,19,29H,8-9,11-12H2,(H,24,26,27)
InChIKeyNBYMIIFTFIVEMR-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.13
Rot. Bonds5

About 9-[5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile

9-[5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile (PubChem CID 142057184) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 9-[5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile.

Molecular Properties

Compound Name9-[5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile
PubChem CID142057184
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name9-[5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile
SMILESN#Cc1nc(NCc2cccc3ccccc23)c2ncn(C3CCC(CO)O3)c2n1
InChIInChI=1S/C22H20N6O2/c23-10-18-26-21(24-11-15-6-3-5-14-4-1-2-7-17(14)15)20-22(27-18)28(13-25-20)19-9-8-16(12-29)30-19/h1-7,13,16,19,29H,8-9,11-12H2,(H,24,26,27)
InChIKeyNBYMIIFTFIVEMR-UHFFFAOYSA-N
XLogP3.13
TPSA108.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-(naphthalen-1-ylmethylamino)-9-[5-(nitrosomethyl)oxolan-2-yl]purine-2-carbonitrile
CID 142057186
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile
CID 59875466
actinium;6-chloro-9-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2-carbonitrile;9-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile
CID 157341896
[(5R)-5-[6-(benzylamino)purin-9-yl]oxolan-2-yl]methanol
CID 142470459
6-(benzylamino)-9-cyclopentylpurine-2-carbonitrile
CID 24778185
[5-[6-(2,2-diphenylethylamino)-2-methylpurin-9-yl]oxolan-2-yl]methanol
CID 142032624
(3R,4S,5R)-2-[2-(cyclohexylmethylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876378
[(2S,5R)-5-(6-hydrazinylpurin-9-yl)oxolan-2-yl]methanol
CID 135258315
6-chloro-9-[5-(methoxymethyl)oxolan-2-yl]purine-2-carbonitrile
CID 142057191
[5-[6-(prop-2-ynylamino)purin-9-yl]oxolan-2-yl]methanol
CID 142808553
(2R,3S,4R)-2-(hydroxymethyl)-5-[2-(3-hydroxypropylamino)-6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 46875677
[5-[6-[(2-methyl-2-phenylpropyl)amino]purin-9-yl]oxolan-2-yl]methanol
CID 123399954

Frequently Asked Questions

What is the IUPAC name of 9-[5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile?
The IUPAC name of 9-[5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile (CID 142057184) is 9-[5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile.
What is the SMILES notation for 9-[5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile?
The canonical SMILES for 9-[5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile is N#Cc1nc(NCc2cccc3ccccc23)c2ncn(C3CCC(CO)O3)c2n1.
What is the InChIKey of 9-[5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile?
The InChIKey is NBYMIIFTFIVEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c23-10-18-26-21(24-11-15-6-3-5-14-4-1-2-7-17(14)15)20-22(27-18)28(13-25-20)19-9-8-16(12-29)30-19/h1-7,13,16,19,29H,8-9,11-12H2,(H,24,26,27).
What are the key properties of 9-[5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile?
9-[5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile has a molecular weight of 400.44 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile is sourced from PubChem (CID 142057184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).