2-[3-[3-aminopropyl-[[4-[2-oxo-6-[4-(piperidin-4-ylsulfamoyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine

C31H44N10O3S — CID 123958815

About 2-[3-[3-aminopropyl-[[4-[2-oxo-6-[4-(piperidin-4-ylsulfamoyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine

2-[3-[3-aminopropyl-[[4-[2-oxo-6-[4-(piperidin-4-ylsulfamoyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine (PubChem CID 123958815) has the molecular formula C31H44N10O3S and a molecular weight of 636.83 g/mol. Its IUPAC name is 2-[3-[3-aminopropyl-[[4-[2-oxo-6-[4-(piperidin-4-ylsulfamoyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[3-aminopropyl-[[4-[2-oxo-6-[4-(piperidin-4-ylsulfamoyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine
• PubChem CID: 123958815
• Molecular Formula: C31H44N10O3S
• Molecular Weight: 636.83 g/mol
• Exact Mass: 636.33
• IUPAC Name: 2-[3-[3-aminopropyl-[[4-[2-oxo-6-[4-(piperidin-4-ylsulfamoyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine
• SMILES: NCCCN(CCCN=C(N)N)Cc1ccc(N2C=C3C=C(c4ccc(S(=O)(=O)NC5CCNCC5)cc4)NC3NC2=O)cc1
• InChI: InChI=1S/C31H44N10O3S/c32-13-1-17-40(18-2-14-36-30(33)34)20-22-3-7-26(8-4-22)41-21-24-19-28(37-29(24)38-31(41)42)23-5-9-27(10-6-23)45(43,44)39-25-11-15-35-16-12-25/h3-10,19,21,25,29,35,37,39H,1-2,11-18,20,32H2,(H,38,42)(H4,33,34,36)
• InChIKey: XCEHJRYKCMAHDI-UHFFFAOYSA-N
• XLogP: 0.92
• TPSA: 196.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.83
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	7
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-[3-aminopropyl-[[4-[2-oxo-6-[4-(piperidin-4-ylsulfamoyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine?

The IUPAC name of 2-[3-[3-aminopropyl-[[4-[2-oxo-6-[4-(piperidin-4-ylsulfamoyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine (CID 123958815) is 2-[3-[3-aminopropyl-[[4-[2-oxo-6-[4-(piperidin-4-ylsulfamoyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine.

What is the SMILES notation for 2-[3-[3-aminopropyl-[[4-[2-oxo-6-[4-(piperidin-4-ylsulfamoyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine?

The canonical SMILES for 2-[3-[3-aminopropyl-[[4-[2-oxo-6-[4-(piperidin-4-ylsulfamoyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine is NCCCN(CCCN=C(N)N)Cc1ccc(N2C=C3C=C(c4ccc(S(=O)(=O)NC5CCNCC5)cc4)NC3NC2=O)cc1.

What is the InChIKey of 2-[3-[3-aminopropyl-[[4-[2-oxo-6-[4-(piperidin-4-ylsulfamoyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine?

The InChIKey is XCEHJRYKCMAHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N10O3S/c32-13-1-17-40(18-2-14-36-30(33)34)20-22-3-7-26(8-4-22)41-21-24-19-28(37-29(24)38-31(41)42)23-5-9-27(10-6-23)45(43,44)39-25-11-15-35-16-12-25/h3-10,19,21,25,29,35,37,39H,1-2,11-18,20,32H2,(H,38,42)(H4,33,34,36).

What are the key properties of 2-[3-[3-aminopropyl-[[4-[2-oxo-6-[4-(piperidin-4-ylsulfamoyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine?

2-[3-[3-aminopropyl-[[4-[2-oxo-6-[4-(piperidin-4-ylsulfamoyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine has a molecular weight of 636.83 g/mol, XLogP of 0.92, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-aminopropyl-[[4-[2-oxo-6-[4-(piperidin-4-ylsulfamoyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine is sourced from PubChem (CID 123958815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).