7-(2,2-dimethylpropyl)-6-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile

C21H18N6O4 — CID 59834688

IUPAC7-(2,2-dimethylpropyl)-6-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCC(C)(C)Cn1c(CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc2cnc(C#N)nc21
InChIInChI=1S/C21H18N6O4/c1-21(2,3)11-26-14(6-12-9-23-17(8-22)24-18(12)26)10-25-19(28)15-5-4-13(27(30)31)7-16(15)20(25)29/h4-7,9H,10-11H2,1-3H3
InChIKeyKWEBGGDLFYFQBK-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.05
Rot. Bonds4

About 7-(2,2-dimethylpropyl)-6-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile

7-(2,2-dimethylpropyl)-6-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 59834688) has the molecular formula C21H18N6O4 and a molecular weight of 418.41 g/mol. Its IUPAC name is 7-(2,2-dimethylpropyl)-6-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name7-(2,2-dimethylpropyl)-6-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
PubChem CID59834688
Molecular FormulaC21H18N6O4
Molecular Weight418.41 g/mol
Exact Mass418.14
IUPAC Name7-(2,2-dimethylpropyl)-6-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCC(C)(C)Cn1c(CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc2cnc(C#N)nc21
InChIInChI=1S/C21H18N6O4/c1-21(2,3)11-26-14(6-12-9-23-17(8-22)24-18(12)26)10-25-19(28)15-5-4-13(27(30)31)7-16(15)20(25)29/h4-7,9H,10-11H2,1-3H3
InChIKeyKWEBGGDLFYFQBK-UHFFFAOYSA-N
XLogP3.05
TPSA135.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-(bromomethyl)-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;7-(2,2-dimethylpropyl)-6-[[4-(4-fluorophenyl)-2,6-dioxopiperazin-1-yl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile;4-(4-fluorophenyl)piperazine-2,6-dione
CID 161300476
6-[[5-[4-(chloromethyl)phenyl]tetrazol-2-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 59834611
2-[(4-tert-butylphenyl)methyl]-5-nitroisoindole-1,3-dione
CID 16796676
4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile
CID 2636007
6-(bromomethyl)-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;2,3-dihydrophthalazine-1,4-dione;7-(2,2-dimethylpropyl)-6-[(3-methyl-1,4-dioxophthalazin-2-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 159155286
2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile
CID 2706843
4-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]piperazine-1-carboximidamide
CID 59834686
4-(aminomethyl)-N'-[2-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]hydrazinyl]benzenecarboximidamide
CID 142217395
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
2-(4-ethylphenyl)-5-nitroisoindole-1,3-dione
CID 71321548
2-(3-hydroxybutyl)-5-nitroisoindole-1,3-dione
CID 19593559

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethylpropyl)-6-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 7-(2,2-dimethylpropyl)-6-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 59834688) is 7-(2,2-dimethylpropyl)-6-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 7-(2,2-dimethylpropyl)-6-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 7-(2,2-dimethylpropyl)-6-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile is CC(C)(C)Cn1c(CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc2cnc(C#N)nc21.
What is the InChIKey of 7-(2,2-dimethylpropyl)-6-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The InChIKey is KWEBGGDLFYFQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O4/c1-21(2,3)11-26-14(6-12-9-23-17(8-22)24-18(12)26)10-25-19(28)15-5-4-13(27(30)31)7-16(15)20(25)29/h4-7,9H,10-11H2,1-3H3.
What are the key properties of 7-(2,2-dimethylpropyl)-6-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
7-(2,2-dimethylpropyl)-6-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 418.41 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-dimethylpropyl)-6-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 59834688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).