N-[3-(2,1,3-benzoxadiazol-5-yl)propyl]-4-[3-[4-[[boranylidynemethyl(methyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide

C35H35BN8O4S — CID 70645904

About N-[3-(2,1,3-benzoxadiazol-5-yl)propyl]-4-[3-[4-[[boranylidynemethyl(methyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide

N-[3-(2,1,3-benzoxadiazol-5-yl)propyl]-4-[3-[4-[[boranylidynemethyl(methyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide (PubChem CID 70645904) has the molecular formula C35H35BN8O4S and a molecular weight of 674.60 g/mol. Its IUPAC name is N-[3-(2,1,3-benzoxadiazol-5-yl)propyl]-4-[3-[4-[[boranylidynemethyl(methyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-(2,1,3-benzoxadiazol-5-yl)propyl]-4-[3-[4-[[boranylidynemethyl(methyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide
• PubChem CID: 70645904
• Molecular Formula: C35H35BN8O4S
• Molecular Weight: 674.60 g/mol
• Exact Mass: 674.26
• IUPAC Name: N-[3-(2,1,3-benzoxadiazol-5-yl)propyl]-4-[3-[4-[[boranylidynemethyl(methyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide
• SMILES: B#CN(C)Cc1ccc(-n2cc3cc(-c4ccc(S(=O)(=O)N(CCCc5ccc6nonc6c5)C5CCNCC5)cc4)[nH]c3nc2=O)cc1
• InChI: InChI=1S/C35H35BN8O4S/c1-42(23-36)21-25-4-9-28(10-5-25)43-22-27-20-32(38-34(27)39-35(43)45)26-7-11-30(12-8-26)49(46,47)44(29-14-16-37-17-15-29)18-2-3-24-6-13-31-33(19-24)41-48-40-31/h4-13,19-20,22,29,37H,2-3,14-18,21H2,1H3,(H,38,39,45)
• InChIKey: PPEYVMBLROPHRU-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 142.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.60
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,1,3-benzoxadiazol-5-yl)propyl]-4-[3-[4-[[boranylidynemethyl(methyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide?

The IUPAC name of N-[3-(2,1,3-benzoxadiazol-5-yl)propyl]-4-[3-[4-[[boranylidynemethyl(methyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide (CID 70645904) is N-[3-(2,1,3-benzoxadiazol-5-yl)propyl]-4-[3-[4-[[boranylidynemethyl(methyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide.

What is the SMILES notation for N-[3-(2,1,3-benzoxadiazol-5-yl)propyl]-4-[3-[4-[[boranylidynemethyl(methyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide?

The canonical SMILES for N-[3-(2,1,3-benzoxadiazol-5-yl)propyl]-4-[3-[4-[[boranylidynemethyl(methyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide is B#CN(C)Cc1ccc(-n2cc3cc(-c4ccc(S(=O)(=O)N(CCCc5ccc6nonc6c5)C5CCNCC5)cc4)[nH]c3nc2=O)cc1.

What is the InChIKey of N-[3-(2,1,3-benzoxadiazol-5-yl)propyl]-4-[3-[4-[[boranylidynemethyl(methyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide?

The InChIKey is PPEYVMBLROPHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35BN8O4S/c1-42(23-36)21-25-4-9-28(10-5-25)43-22-27-20-32(38-34(27)39-35(43)45)26-7-11-30(12-8-26)49(46,47)44(29-14-16-37-17-15-29)18-2-3-24-6-13-31-33(19-24)41-48-40-31/h4-13,19-20,22,29,37H,2-3,14-18,21H2,1H3,(H,38,39,45).

What are the key properties of N-[3-(2,1,3-benzoxadiazol-5-yl)propyl]-4-[3-[4-[[boranylidynemethyl(methyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide?

N-[3-(2,1,3-benzoxadiazol-5-yl)propyl]-4-[3-[4-[[boranylidynemethyl(methyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide has a molecular weight of 674.60 g/mol, XLogP of 3.81, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2,1,3-benzoxadiazol-5-yl)propyl]-4-[3-[4-[[boranylidynemethyl(methyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 70645904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).