3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]propanenitrile

C17H16Cl2N6O2 — CID 129249568

IUPAC3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]propanenitrile
SMILESCn1c(NCCC#N)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIInChI=1S/C17H16Cl2N6O2/c1-23-13-14(22-16(23)21-7-3-6-20)24(2)17(27)25(15(13)26)9-10-4-5-11(18)12(19)8-10/h4-5,8H,3,7,9H2,1-2H3,(H,21,22)
InChIKeyFPJGLXTWWIEXGM-UHFFFAOYSA-N
MW407.26 g/mol
LogP2.11
Rot. Bonds5

About 3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]propanenitrile

3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]propanenitrile (PubChem CID 129249568) has the molecular formula C17H16Cl2N6O2 and a molecular weight of 407.26 g/mol. Its IUPAC name is 3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]propanenitrile
PubChem CID129249568
Molecular FormulaC17H16Cl2N6O2
Molecular Weight407.26 g/mol
Exact Mass406.07
IUPAC Name3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]propanenitrile
SMILESCn1c(NCCC#N)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIInChI=1S/C17H16Cl2N6O2/c1-23-13-14(22-16(23)21-7-3-6-20)24(2)17(27)25(15(13)26)9-10-4-5-11(18)12(19)8-10/h4-5,8H,3,7,9H2,1-2H3,(H,21,22)
InChIKeyFPJGLXTWWIEXGM-UHFFFAOYSA-N
XLogP2.11
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione
CID 3692949
8-[(4-chlorophenyl)methylamino]-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 3779306
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(oxetan-3-ylamino)purine-2,6-dione
CID 129249569
8-(azetidin-3-ylamino)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129250482
3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(propylamino)purine-2,6-dione
CID 18593301
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(1H-pyrazol-4-ylamino)purine-2,6-dione
CID 129269242
1-[(4-chlorophenyl)methyl]-8-[2-(ethylamino)ethylamino]-3,7-dimethylpurine-2,6-dione
CID 3839447
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(pyrrolidin-3-ylamino)purine-2,6-dione
CID 129269232
1-[(3,4-dichlorophenyl)methyl]-8-(3-hydroxypropylamino)-7-(methoxymethyl)-3-methylpurine-2,6-dione
CID 129249677
1-[(3,4-dichlorophenyl)methyl]-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione
CID 129268805
8-[2-(4-chlorophenyl)ethylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 171363049
7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione
CID 3296384

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]propanenitrile?
The IUPAC name of 3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]propanenitrile (CID 129249568) is 3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]propanenitrile.
What is the SMILES notation for 3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]propanenitrile?
The canonical SMILES for 3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]propanenitrile is Cn1c(NCCC#N)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C.
What is the InChIKey of 3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]propanenitrile?
The InChIKey is FPJGLXTWWIEXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N6O2/c1-23-13-14(22-16(23)21-7-3-6-20)24(2)17(27)25(15(13)26)9-10-4-5-11(18)12(19)8-10/h4-5,8H,3,7,9H2,1-2H3,(H,21,22).
What are the key properties of 3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]propanenitrile?
3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]propanenitrile has a molecular weight of 407.26 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]propanenitrile is sourced from PubChem (CID 129249568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).