3-[8-[(benzylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile

C17H18N6O2 — CID 43840193

IUPAC3-[8-[(benzylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile
SMILESCn1c(=O)[nH]c(=O)c2c1nc(CNCc1ccccc1)n2CCC#N
InChIInChI=1S/C17H18N6O2/c1-22-15-14(16(24)21-17(22)25)23(9-5-8-18)13(20-15)11-19-10-12-6-3-2-4-7-12/h2-4,6-7,19H,5,9-11H2,1H3,(H,21,24,25)
InChIKeyDQZJHBGORFCGGP-UHFFFAOYSA-N
MW338.37 g/mol
LogP0.63
Rot. Bonds6

About 3-[8-[(benzylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile

3-[8-[(benzylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile (PubChem CID 43840193) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 3-[8-[(benzylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile.

Molecular Properties

Compound Name3-[8-[(benzylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile
PubChem CID43840193
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name3-[8-[(benzylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile
SMILESCn1c(=O)[nH]c(=O)c2c1nc(CNCc1ccccc1)n2CCC#N
InChIInChI=1S/C17H18N6O2/c1-22-15-14(16(24)21-17(22)25)23(9-5-8-18)13(20-15)11-19-10-12-6-3-2-4-7-12/h2-4,6-7,19H,5,9-11H2,1H3,(H,21,24,25)
InChIKeyDQZJHBGORFCGGP-UHFFFAOYSA-N
XLogP0.63
TPSA108.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-benzyl-8-[(benzylamino)methyl]-3-methylpurine-2,6-dione
CID 43840206
3-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile
CID 3101070
8-(benzylamino)-3,7-dimethylpurine-2,6-dione
CID 677712
N-benzyl-2-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]acetamide
CID 985871
8-[(dibenzylamino)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 4974402
8-[6-(benzylamino)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 67779715
3-[8-[(E)-hydrazinylidenemethyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile
CID 43840223
7-benzyl-8-[bis(hydroxymethyl)amino]-3-methylpurine-2,6-dione
CID 3761570
3-methyl-8-[(4-methylanilino)methyl]-7-phenacylpurine-2,6-dione
CID 43840181
8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 29035843
8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione
CID 678087
3-[8-(4-ethylpiperazin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile
CID 91901153

Frequently Asked Questions

What is the IUPAC name of 3-[8-[(benzylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile?
The IUPAC name of 3-[8-[(benzylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile (CID 43840193) is 3-[8-[(benzylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile.
What is the SMILES notation for 3-[8-[(benzylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile?
The canonical SMILES for 3-[8-[(benzylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile is Cn1c(=O)[nH]c(=O)c2c1nc(CNCc1ccccc1)n2CCC#N.
What is the InChIKey of 3-[8-[(benzylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile?
The InChIKey is DQZJHBGORFCGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-22-15-14(16(24)21-17(22)25)23(9-5-8-18)13(20-15)11-19-10-12-6-3-2-4-7-12/h2-4,6-7,19H,5,9-11H2,1H3,(H,21,24,25).
What are the key properties of 3-[8-[(benzylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile?
3-[8-[(benzylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile has a molecular weight of 338.37 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[(benzylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile is sourced from PubChem (CID 43840193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).