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

C43H43BrN12O4 — CID 159155286

IUPAC6-(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
SMILESCC(C)(C)Cn1c(CBr)cc2cnc(C#N)nc21.Cn1c(=O)c2ccccc2c(=O)n1Cc1cc2cnc(C#N)nc2n1CC(C)(C)C.O=c1[nH][nH]c(=O)c2ccccc12
InChIInChI=1S/C22H22N6O2.C13H15BrN4.C8H6N2O2/c1-22(2,3)13-27-15(9-14-11-24-18(10-23)25-19(14)27)12-28-21(30)17-8-6-5-7-16(17)20(29)26(28)4;1-13(2,3)8-18-10(5-14)4-9-7-16-11(6-15)17-12(9)18;11-7-5-3-1-2-4-6(5)8(12)10-9-7/h5-9,11H,12-13H2,1-4H3;4,7H,5,8H2,1-3H3;1-4H,(H,9,11)(H,10,12)
InChIKeyKJUUSIKEQBWWDJ-UHFFFAOYSA-N
MW871.80 g/mol
LogP5.87
Rot. Bonds5

About 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

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 (PubChem CID 159155286) has the molecular formula C43H43BrN12O4 and a molecular weight of 871.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID159155286
Molecular FormulaC43H43BrN12O4
Molecular Weight871.80 g/mol
Exact Mass870.27
IUPAC Name6-(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
SMILESCC(C)(C)Cn1c(CBr)cc2cnc(C#N)nc21.Cn1c(=O)c2ccccc2c(=O)n1Cc1cc2cnc(C#N)nc2n1CC(C)(C)C.O=c1[nH][nH]c(=O)c2ccccc12
InChIInChI=1S/C22H22N6O2.C13H15BrN4.C8H6N2O2/c1-22(2,3)13-27-15(9-14-11-24-18(10-23)25-19(14)27)12-28-21(30)17-8-6-5-7-16(17)20(29)26(28)4;1-13(2,3)8-18-10(5-14)4-9-7-16-11(6-15)17-12(9)18;11-7-5-3-1-2-4-6(5)8(12)10-9-7/h5-9,11H,12-13H2,1-4H3;4,7H,5,8H2,1-3H3;1-4H,(H,9,11)(H,10,12)
InChIKeyKJUUSIKEQBWWDJ-UHFFFAOYSA-N
XLogP5.87
TPSA218.72 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.80
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)Cn1c(CBr)cc2cnc(C#N)nc21.Cn1c(=O)c2ccccc2c(=O)n1Cc1cc2cnc(C#N)nc2n1CC(C)(C)C.O=c1[nH][nH]c(=O)c2ccccc12.
What is the InChIKey of 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?
The InChIKey is KJUUSIKEQBWWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2.C13H15BrN4.C8H6N2O2/c1-22(2,3)13-27-15(9-14-11-24-18(10-23)25-19(14)27)12-28-21(30)17-8-6-5-7-16(17)20(29)26(28)4;1-13(2,3)8-18-10(5-14)4-9-7-16-11(6-15)17-12(9)18;11-7-5-3-1-2-4-6(5)8(12)10-9-7/h5-9,11H,12-13H2,1-4H3;4,7H,5,8H2,1-3H3;1-4H,(H,9,11)(H,10,12).
What are the key properties of 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?
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 has a molecular weight of 871.80 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159155286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).