2-[3-[[4-[2-oxo-6-[2-(piperidin-4-ylsulfamoyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine

C24H35N9O3S — CID 66582032

About 2-[3-[[4-[2-oxo-6-[2-(piperidin-4-ylsulfamoyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine

2-[3-[[4-[2-oxo-6-[2-(piperidin-4-ylsulfamoyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (PubChem CID 66582032) has the molecular formula C24H35N9O3S and a molecular weight of 529.67 g/mol. Its IUPAC name is 2-[3-[[4-[2-oxo-6-[2-(piperidin-4-ylsulfamoyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[[4-[2-oxo-6-[2-(piperidin-4-ylsulfamoyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
• PubChem CID: 66582032
• Molecular Formula: C24H35N9O3S
• Molecular Weight: 529.67 g/mol
• Exact Mass: 529.26
• IUPAC Name: 2-[3-[[4-[2-oxo-6-[2-(piperidin-4-ylsulfamoyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
• SMILES: NC(N)=NCCCNCc1ccc(-n2cc3cc(CCS(=O)(=O)NC4CCNCC4)[nH]c3nc2=O)cc1
• InChI: InChI=1S/C24H35N9O3S/c25-23(26)29-10-1-9-28-15-17-2-4-21(5-3-17)33-16-18-14-20(30-22(18)31-24(33)34)8-13-37(35,36)32-19-6-11-27-12-7-19/h2-5,14,16,19,27-28,32H,1,6-13,15H2,(H4,25,26,29)(H,30,31,34)
• InChIKey: OOKSNYRFGICUIV-UHFFFAOYSA-N
• XLogP: -0.32
• TPSA: 185.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.67
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-[2-oxo-6-[2-(piperidin-4-ylsulfamoyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?

The IUPAC name of 2-[3-[[4-[2-oxo-6-[2-(piperidin-4-ylsulfamoyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (CID 66582032) is 2-[3-[[4-[2-oxo-6-[2-(piperidin-4-ylsulfamoyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.

What is the SMILES notation for 2-[3-[[4-[2-oxo-6-[2-(piperidin-4-ylsulfamoyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?

The canonical SMILES for 2-[3-[[4-[2-oxo-6-[2-(piperidin-4-ylsulfamoyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is NC(N)=NCCCNCc1ccc(-n2cc3cc(CCS(=O)(=O)NC4CCNCC4)[nH]c3nc2=O)cc1.

What is the InChIKey of 2-[3-[[4-[2-oxo-6-[2-(piperidin-4-ylsulfamoyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?

The InChIKey is OOKSNYRFGICUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N9O3S/c25-23(26)29-10-1-9-28-15-17-2-4-21(5-3-17)33-16-18-14-20(30-22(18)31-24(33)34)8-13-37(35,36)32-19-6-11-27-12-7-19/h2-5,14,16,19,27-28,32H,1,6-13,15H2,(H4,25,26,29)(H,30,31,34).

What are the key properties of 2-[3-[[4-[2-oxo-6-[2-(piperidin-4-ylsulfamoyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?

2-[3-[[4-[2-oxo-6-[2-(piperidin-4-ylsulfamoyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine has a molecular weight of 529.67 g/mol, XLogP of -0.32, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[2-oxo-6-[2-(piperidin-4-ylsulfamoyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 66582032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).