carbanide;bis(1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide);tungsten

C41H51N12O6S2W- — CID 158137438

About carbanide;bis(1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide);tungsten

carbanide;bis(1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide);tungsten (PubChem CID 158137438) has the molecular formula C41H51N12O6S2W- and a molecular weight of 1055.91 g/mol. Its IUPAC name is carbanide;bis(1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide);tungsten.

Molecular Properties

• Compound Name: carbanide;bis(1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide);tungsten
• PubChem CID: 158137438
• Molecular Formula: C41H51N12O6S2W-
• Molecular Weight: 1055.91 g/mol
• Exact Mass: 1055.30
• IUPAC Name: carbanide;bis(1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide);tungsten
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(N(C)N4CCCC(C(N)=O)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(C)N4CCCC(C(N)=O)C4)ncnc32)cc1.[CH3-].[W]
• InChI: InChI=1S/2C20H24N6O3S.CH3.W/c2*1-14-5-7-16(8-6-14)30(28,29)26-11-9-17-19(22-13-23-20(17)26)24(2)25-10-3-4-15(12-25)18(21)27;;/h2*5-9,11,13,15H,3-4,10,12H2,1-2H3,(H2,21,27);1H3;/q;;-1
• InChIKey: PCKARZLCLOVNOA-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 228.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1055.91
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbanide;bis(1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide);tungsten?

The IUPAC name of carbanide;bis(1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide);tungsten (CID 158137438) is carbanide;bis(1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide);tungsten.

What is the SMILES notation for carbanide;bis(1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide);tungsten?

The canonical SMILES for carbanide;bis(1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide);tungsten is Cc1ccc(S(=O)(=O)n2ccc3c(N(C)N4CCCC(C(N)=O)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(C)N4CCCC(C(N)=O)C4)ncnc32)cc1.[CH3-].[W].

What is the InChIKey of carbanide;bis(1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide);tungsten?

The InChIKey is PCKARZLCLOVNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H24N6O3S.CH3.W/c2*1-14-5-7-16(8-6-14)30(28,29)26-11-9-17-19(22-13-23-20(17)26)24(2)25-10-3-4-15(12-25)18(21)27;;/h2*5-9,11,13,15H,3-4,10,12H2,1-2H3,(H2,21,27);1H3;/q;;-1;.

What are the key properties of carbanide;bis(1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide);tungsten?

carbanide;bis(1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide);tungsten has a molecular weight of 1055.91 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;bis(1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxamide);tungsten is sourced from PubChem (CID 158137438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).