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

C46H47BrF2N12O4 — CID 161300476

About 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

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 (PubChem CID 161300476) has the molecular formula C46H47BrF2N12O4 and a molecular weight of 949.86 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161300476
• Molecular Formula: C46H47BrF2N12O4
• Molecular Weight: 949.86 g/mol
• Exact Mass: 948.30
• IUPAC Name: 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
• SMILES: CC(C)(C)Cn1c(CBr)cc2cnc(C#N)nc21.CC(C)(C)Cn1c(CN2C(=O)CN(c3ccc(F)cc3)CC2=O)cc2cnc(C#N)nc21.O=C1CN(c2ccc(F)cc2)CC(=O)N1
• InChI: InChI=1S/C23H23FN6O2.C13H15BrN4.C10H9FN2O2/c1-23(2,3)14-30-18(8-15-10-26-19(9-25)27-22(15)30)11-29-20(31)12-28(13-21(29)32)17-6-4-16(24)5-7-17;1-13(2,3)8-18-10(5-14)4-9-7-16-11(6-15)17-12(9)18;11-7-1-3-8(4-2-7)13-5-9(14)12-10(15)6-13/h4-8,10H,11-14H2,1-3H3;4,7H,5,8H2,1-3H3;1-4H,5-6H2,(H,12,14,15)
• InChIKey: VHNRZOUFZWFUNW-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 199.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.86
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)Cn1c(CBr)cc2cnc(C#N)nc21.CC(C)(C)Cn1c(CN2C(=O)CN(c3ccc(F)cc3)CC2=O)cc2cnc(C#N)nc21.O=C1CN(c2ccc(F)cc2)CC(=O)N1.

What is the InChIKey of 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?

The InChIKey is VHNRZOUFZWFUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O2.C13H15BrN4.C10H9FN2O2/c1-23(2,3)14-30-18(8-15-10-26-19(9-25)27-22(15)30)11-29-20(31)12-28(13-21(29)32)17-6-4-16(24)5-7-17;1-13(2,3)8-18-10(5-14)4-9-7-16-11(6-15)17-12(9)18;11-7-1-3-8(4-2-7)13-5-9(14)12-10(15)6-13/h4-8,10H,11-14H2,1-3H3;4,7H,5,8H2,1-3H3;1-4H,5-6H2,(H,12,14,15).

What are the key properties of 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?

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 has a molecular weight of 949.86 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 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;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 is sourced from PubChem (CID 161300476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).