(2S)-N'-(benzenesulfonyl)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide

C25H26BrN7O2S — CID 87552354

About (2S)-N'-(benzenesulfonyl)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide

(2S)-N'-(benzenesulfonyl)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide (PubChem CID 87552354) has the molecular formula C25H26BrN7O2S and a molecular weight of 568.50 g/mol. Its IUPAC name is (2S)-N'-(benzenesulfonyl)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: (2S)-N'-(benzenesulfonyl)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
• PubChem CID: 87552354
• Molecular Formula: C25H26BrN7O2S
• Molecular Weight: 568.50 g/mol
• Exact Mass: 567.11
• IUPAC Name: (2S)-N'-(benzenesulfonyl)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
• SMILES: Cc1c[nH]c2ncnc(N3CCN(/C(=N/S(=O)(=O)c4ccccc4)Nc4cccc(Br)c4)[C@@H](C)C3)c12
• InChI: InChI=1S/C25H26BrN7O2S/c1-17-14-27-23-22(17)24(29-16-28-23)32-11-12-33(18(2)15-32)25(30-20-8-6-7-19(26)13-20)31-36(34,35)21-9-4-3-5-10-21/h3-10,13-14,16,18H,11-12,15H2,1-2H3,(H,30,31)(H,27,28,29)/t18-/m0/s1
• InChIKey: OZBYYPFBKINBTL-SFHVURJKSA-N
• XLogP: 4.40
• TPSA: 106.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.50
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-(benzenesulfonyl)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide?

The IUPAC name of (2S)-N'-(benzenesulfonyl)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide (CID 87552354) is (2S)-N'-(benzenesulfonyl)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide.

What is the SMILES notation for (2S)-N'-(benzenesulfonyl)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide?

The canonical SMILES for (2S)-N'-(benzenesulfonyl)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide is Cc1c[nH]c2ncnc(N3CCN(/C(=N/S(=O)(=O)c4ccccc4)Nc4cccc(Br)c4)[C@@H](C)C3)c12.

What is the InChIKey of (2S)-N'-(benzenesulfonyl)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide?

The InChIKey is OZBYYPFBKINBTL-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26BrN7O2S/c1-17-14-27-23-22(17)24(29-16-28-23)32-11-12-33(18(2)15-32)25(30-20-8-6-7-19(26)13-20)31-36(34,35)21-9-4-3-5-10-21/h3-10,13-14,16,18H,11-12,15H2,1-2H3,(H,30,31)(H,27,28,29)/t18-/m0/s1.

What are the key properties of (2S)-N'-(benzenesulfonyl)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide?

(2S)-N'-(benzenesulfonyl)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide has a molecular weight of 568.50 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N'-(benzenesulfonyl)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 87552354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).