N,N'-diamino-4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenecarboximidamide

C21H18F2N8O3S — CID 139386303

About N,N'-diamino-4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenecarboximidamide

N,N'-diamino-4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenecarboximidamide (PubChem CID 139386303) has the molecular formula C21H18F2N8O3S and a molecular weight of 500.49 g/mol. Its IUPAC name is N,N'-diamino-4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenecarboximidamide.

Molecular Properties

• Compound Name: N,N'-diamino-4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenecarboximidamide
• PubChem CID: 139386303
• Molecular Formula: C21H18F2N8O3S
• Molecular Weight: 500.49 g/mol
• Exact Mass: 500.12
• IUPAC Name: N,N'-diamino-4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenecarboximidamide
• SMILES: CS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4ccc(/C(=N/N)NN)cc4)cc23)c1F
• InChI: InChI=1S/C21H18F2N8O3S/c1-35(33,34)31-18-15(22)7-6-13(16(18)23)19(32)17-14-8-12(9-26-21(14)30-29-17)10-2-4-11(5-3-10)20(27-24)28-25/h2-9,31H,24-25H2,1H3,(H,27,28)(H,26,29,30)
• InChIKey: CYKZZRAEZXMSAC-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 181.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.49
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenecarboximidamide?

The IUPAC name of N,N'-diamino-4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenecarboximidamide (CID 139386303) is N,N'-diamino-4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenecarboximidamide.

What is the SMILES notation for N,N'-diamino-4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenecarboximidamide?

The canonical SMILES for N,N'-diamino-4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenecarboximidamide is CS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4ccc(/C(=N/N)NN)cc4)cc23)c1F.

What is the InChIKey of N,N'-diamino-4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenecarboximidamide?

The InChIKey is CYKZZRAEZXMSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N8O3S/c1-35(33,34)31-18-15(22)7-6-13(16(18)23)19(32)17-14-8-12(9-26-21(14)30-29-17)10-2-4-11(5-3-10)20(27-24)28-25/h2-9,31H,24-25H2,1H3,(H,27,28)(H,26,29,30).

What are the key properties of N,N'-diamino-4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenecarboximidamide?

N,N'-diamino-4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenecarboximidamide has a molecular weight of 500.49 g/mol, XLogP of 1.59, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-diamino-4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenecarboximidamide is sourced from PubChem (CID 139386303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).