2-[3-[[(1S)-1-[4-[6-[3-[(4R)-4-amino-5-fluoropentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine

C30H36F4N8OS — CID 122428043

About 2-[3-[[(1S)-1-[4-[6-[3-[(4R)-4-amino-5-fluoropentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine

2-[3-[[(1S)-1-[4-[6-[3-[(4R)-4-amino-5-fluoropentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine (PubChem CID 122428043) has the molecular formula C30H36F4N8OS and a molecular weight of 632.73 g/mol. Its IUPAC name is 2-[3-[[(1S)-1-[4-[6-[3-[(4R)-4-amino-5-fluoropentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[[(1S)-1-[4-[6-[3-[(4R)-4-amino-5-fluoropentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
• PubChem CID: 122428043
• Molecular Formula: C30H36F4N8OS
• Molecular Weight: 632.73 g/mol
• Exact Mass: 632.27
• IUPAC Name: 2-[3-[[(1S)-1-[4-[6-[3-[(4R)-4-amino-5-fluoropentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
• SMILES: C[C@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(-c4cc(CCC[C@@H](N)CF)cc(SC(F)(F)F)c4)[nH]c3nc2=O)cc1
• InChI: InChI=1S/C30H36F4N8OS/c1-18(38-10-3-11-39-28(36)37)20-6-8-24(9-7-20)42-17-22-15-26(40-27(22)41-29(42)43)21-12-19(4-2-5-23(35)16-31)13-25(14-21)44-30(32,33)34/h6-9,12-15,17-18,23,38H,2-5,10-11,16,35H2,1H3,(H4,36,37,39)(H,40,41,43)/t18-,23+/m0/s1
• InChIKey: MNZOABLURQBILD-FDDCHVKYSA-N
• XLogP: 4.93
• TPSA: 153.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.73
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[[(1S)-1-[4-[6-[3-[(4R)-4-amino-5-fluoropentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine?

The IUPAC name of 2-[3-[[(1S)-1-[4-[6-[3-[(4R)-4-amino-5-fluoropentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine (CID 122428043) is 2-[3-[[(1S)-1-[4-[6-[3-[(4R)-4-amino-5-fluoropentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine.

What is the SMILES notation for 2-[3-[[(1S)-1-[4-[6-[3-[(4R)-4-amino-5-fluoropentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine?

The canonical SMILES for 2-[3-[[(1S)-1-[4-[6-[3-[(4R)-4-amino-5-fluoropentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine is C[C@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(-c4cc(CCC[C@@H](N)CF)cc(SC(F)(F)F)c4)[nH]c3nc2=O)cc1.

What is the InChIKey of 2-[3-[[(1S)-1-[4-[6-[3-[(4R)-4-amino-5-fluoropentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine?

The InChIKey is MNZOABLURQBILD-FDDCHVKYSA-N. The full InChI is InChI=1S/C30H36F4N8OS/c1-18(38-10-3-11-39-28(36)37)20-6-8-24(9-7-20)42-17-22-15-26(40-27(22)41-29(42)43)21-12-19(4-2-5-23(35)16-31)13-25(14-21)44-30(32,33)34/h6-9,12-15,17-18,23,38H,2-5,10-11,16,35H2,1H3,(H4,36,37,39)(H,40,41,43)/t18-,23+/m0/s1.

What are the key properties of 2-[3-[[(1S)-1-[4-[6-[3-[(4R)-4-amino-5-fluoropentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine?

2-[3-[[(1S)-1-[4-[6-[3-[(4R)-4-amino-5-fluoropentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine has a molecular weight of 632.73 g/mol, XLogP of 4.93, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(1S)-1-[4-[6-[3-[(4R)-4-amino-5-fluoropentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine is sourced from PubChem (CID 122428043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).