2-[3-[[4-[6-[3-[2-imidazol-1-ylethyl(piperidin-4-yl)sulfamoyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine

C33H43N11O3S — CID 123269562

About 2-[3-[[4-[6-[3-[2-imidazol-1-ylethyl(piperidin-4-yl)sulfamoyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine

2-[3-[[4-[6-[3-[2-imidazol-1-ylethyl(piperidin-4-yl)sulfamoyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (PubChem CID 123269562) has the molecular formula C33H43N11O3S and a molecular weight of 673.85 g/mol. Its IUPAC name is 2-[3-[[4-[6-[3-[2-imidazol-1-ylethyl(piperidin-4-yl)sulfamoyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[[4-[6-[3-[2-imidazol-1-ylethyl(piperidin-4-yl)sulfamoyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
• PubChem CID: 123269562
• Molecular Formula: C33H43N11O3S
• Molecular Weight: 673.85 g/mol
• Exact Mass: 673.33
• IUPAC Name: 2-[3-[[4-[6-[3-[2-imidazol-1-ylethyl(piperidin-4-yl)sulfamoyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
• SMILES: NC(N)=NCCCNCc1ccc(N2C=C3C=C(c4cccc(S(=O)(=O)N(CCn5ccnc5)C5CCNCC5)c4)NC3NC2=O)cc1
• InChI: InChI=1S/C33H43N11O3S/c34-32(35)39-12-2-11-37-21-24-5-7-27(8-6-24)43-22-26-20-30(40-31(26)41-33(43)45)25-3-1-4-29(19-25)48(46,47)44(28-9-13-36-14-10-28)18-17-42-16-15-38-23-42/h1,3-8,15-16,19-20,22-23,28,31,36-37,40H,2,9-14,17-18,21H2,(H,41,45)(H4,34,35,39)
• InChIKey: UWPRQMQNFMJLCU-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 188.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.85
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[6-[3-[2-imidazol-1-ylethyl(piperidin-4-yl)sulfamoyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?

The IUPAC name of 2-[3-[[4-[6-[3-[2-imidazol-1-ylethyl(piperidin-4-yl)sulfamoyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (CID 123269562) is 2-[3-[[4-[6-[3-[2-imidazol-1-ylethyl(piperidin-4-yl)sulfamoyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.

What is the SMILES notation for 2-[3-[[4-[6-[3-[2-imidazol-1-ylethyl(piperidin-4-yl)sulfamoyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?

The canonical SMILES for 2-[3-[[4-[6-[3-[2-imidazol-1-ylethyl(piperidin-4-yl)sulfamoyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is NC(N)=NCCCNCc1ccc(N2C=C3C=C(c4cccc(S(=O)(=O)N(CCn5ccnc5)C5CCNCC5)c4)NC3NC2=O)cc1.

What is the InChIKey of 2-[3-[[4-[6-[3-[2-imidazol-1-ylethyl(piperidin-4-yl)sulfamoyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?

The InChIKey is UWPRQMQNFMJLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N11O3S/c34-32(35)39-12-2-11-37-21-24-5-7-27(8-6-24)43-22-26-20-30(40-31(26)41-33(43)45)25-3-1-4-29(19-25)48(46,47)44(28-9-13-36-14-10-28)18-17-42-16-15-38-23-42/h1,3-8,15-16,19-20,22-23,28,31,36-37,40H,2,9-14,17-18,21H2,(H,41,45)(H4,34,35,39).

What are the key properties of 2-[3-[[4-[6-[3-[2-imidazol-1-ylethyl(piperidin-4-yl)sulfamoyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?

2-[3-[[4-[6-[3-[2-imidazol-1-ylethyl(piperidin-4-yl)sulfamoyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine has a molecular weight of 673.85 g/mol, XLogP of 1.46, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[6-[3-[2-imidazol-1-ylethyl(piperidin-4-yl)sulfamoyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 123269562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).