butane-1-sulfonyl chloride;6-[(4-butylsulfonyl-2,6-dioxopiperazin-1-yl)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;7-(2,2-dimethylpropyl)-6-[(2,6-dioxopiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile

C42H57ClN12O8S2 — CID 158206784

About butane-1-sulfonyl chloride;6-[(4-butylsulfonyl-2,6-dioxopiperazin-1-yl)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;7-(2,2-dimethylpropyl)-6-[(2,6-dioxopiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile

butane-1-sulfonyl chloride;6-[(4-butylsulfonyl-2,6-dioxopiperazin-1-yl)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;7-(2,2-dimethylpropyl)-6-[(2,6-dioxopiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 158206784) has the molecular formula C42H57ClN12O8S2 and a molecular weight of 957.58 g/mol. Its IUPAC name is butane-1-sulfonyl chloride;6-[(4-butylsulfonyl-2,6-dioxopiperazin-1-yl)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;7-(2,2-dimethylpropyl)-6-[(2,6-dioxopiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: butane-1-sulfonyl chloride;6-[(4-butylsulfonyl-2,6-dioxopiperazin-1-yl)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;7-(2,2-dimethylpropyl)-6-[(2,6-dioxopiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
• PubChem CID: 158206784
• Molecular Formula: C42H57ClN12O8S2
• Molecular Weight: 957.58 g/mol
• Exact Mass: 956.36
• IUPAC Name: butane-1-sulfonyl chloride;6-[(4-butylsulfonyl-2,6-dioxopiperazin-1-yl)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;7-(2,2-dimethylpropyl)-6-[(2,6-dioxopiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
• SMILES: CC(C)(C)Cn1c(CN2C(=O)CNCC2=O)cc2cnc(C#N)nc21.CCCCS(=O)(=O)Cl.CCCCS(=O)(=O)N1CC(=O)N(Cc2cc3cnc(C#N)nc3n2CC(C)(C)C)C(=O)C1
• InChI: InChI=1S/C21H28N6O4S.C17H20N6O2.C4H9ClO2S/c1-5-6-7-32(30,31)25-12-18(28)26(19(29)13-25)11-16-8-15-10-23-17(9-22)24-20(15)27(16)14-21(2,3)4;1-17(2,3)10-23-12(9-22-14(24)7-19-8-15(22)25)4-11-6-20-13(5-18)21-16(11)23;1-2-3-4-8(5,6)7/h8,10H,5-7,11-14H2,1-4H3;4,6,19H,7-10H2,1-3H3;2-4H2,1H3
• InChIKey: GBPAYCYJUSSHFF-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 267.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.58
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butane-1-sulfonyl chloride;6-[(4-butylsulfonyl-2,6-dioxopiperazin-1-yl)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;7-(2,2-dimethylpropyl)-6-[(2,6-dioxopiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?

The IUPAC name of butane-1-sulfonyl chloride;6-[(4-butylsulfonyl-2,6-dioxopiperazin-1-yl)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;7-(2,2-dimethylpropyl)-6-[(2,6-dioxopiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 158206784) is butane-1-sulfonyl chloride;6-[(4-butylsulfonyl-2,6-dioxopiperazin-1-yl)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;7-(2,2-dimethylpropyl)-6-[(2,6-dioxopiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

What is the SMILES notation for butane-1-sulfonyl chloride;6-[(4-butylsulfonyl-2,6-dioxopiperazin-1-yl)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;7-(2,2-dimethylpropyl)-6-[(2,6-dioxopiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?

The canonical SMILES for butane-1-sulfonyl chloride;6-[(4-butylsulfonyl-2,6-dioxopiperazin-1-yl)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;7-(2,2-dimethylpropyl)-6-[(2,6-dioxopiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile is CC(C)(C)Cn1c(CN2C(=O)CNCC2=O)cc2cnc(C#N)nc21.CCCCS(=O)(=O)Cl.CCCCS(=O)(=O)N1CC(=O)N(Cc2cc3cnc(C#N)nc3n2CC(C)(C)C)C(=O)C1.

What is the InChIKey of butane-1-sulfonyl chloride;6-[(4-butylsulfonyl-2,6-dioxopiperazin-1-yl)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;7-(2,2-dimethylpropyl)-6-[(2,6-dioxopiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?

The InChIKey is GBPAYCYJUSSHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4S.C17H20N6O2.C4H9ClO2S/c1-5-6-7-32(30,31)25-12-18(28)26(19(29)13-25)11-16-8-15-10-23-17(9-22)24-20(15)27(16)14-21(2,3)4;1-17(2,3)10-23-12(9-22-14(24)7-19-8-15(22)25)4-11-6-20-13(5-18)21-16(11)23;1-2-3-4-8(5,6)7/h8,10H,5-7,11-14H2,1-4H3;4,6,19H,7-10H2,1-3H3;2-4H2,1H3.

What are the key properties of butane-1-sulfonyl chloride;6-[(4-butylsulfonyl-2,6-dioxopiperazin-1-yl)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;7-(2,2-dimethylpropyl)-6-[(2,6-dioxopiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?

butane-1-sulfonyl chloride;6-[(4-butylsulfonyl-2,6-dioxopiperazin-1-yl)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;7-(2,2-dimethylpropyl)-6-[(2,6-dioxopiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 957.58 g/mol, XLogP of 3.81, 13 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for butane-1-sulfonyl chloride;6-[(4-butylsulfonyl-2,6-dioxopiperazin-1-yl)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;7-(2,2-dimethylpropyl)-6-[(2,6-dioxopiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 158206784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).