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

C32H41F3N8O2S — CID 122428056

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

2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-4-hydroxybutyl]amino]propyl]guanidine (PubChem CID 122428056) has the molecular formula C32H41F3N8O2S and a molecular weight of 658.80 g/mol. Its IUPAC name is 2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-4-hydroxybutyl]amino]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-4-hydroxybutyl]amino]propyl]guanidine
• PubChem CID: 122428056
• Molecular Formula: C32H41F3N8O2S
• Molecular Weight: 658.80 g/mol
• Exact Mass: 658.30
• IUPAC Name: 2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-4-hydroxybutyl]amino]propyl]guanidine
• SMILES: C[C@H](N)CCCc1cc(SC(F)(F)F)cc(-c2cc3cn(-c4ccc([C@H](CCCO)NCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1
• InChI: InChI=1S/C32H41F3N8O2S/c1-20(36)5-2-6-21-15-23(17-26(16-21)46-32(33,34)35)28-18-24-19-43(31(45)42-29(24)41-28)25-10-8-22(9-11-25)27(7-3-14-44)39-12-4-13-40-30(37)38/h8-11,15-20,27,39,44H,2-7,12-14,36H2,1H3,(H4,37,38,40)(H,41,42,45)/t20-,27-/m0/s1
• InChIKey: INQKEZZQPKQDII-DCFHFQCYSA-N
• XLogP: 4.73
• TPSA: 173.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.80
LogP ≤ 5	4.73
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-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-4-hydroxybutyl]amino]propyl]guanidine?

The IUPAC name of 2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-4-hydroxybutyl]amino]propyl]guanidine (CID 122428056) is 2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-4-hydroxybutyl]amino]propyl]guanidine.

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

The canonical SMILES for 2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-4-hydroxybutyl]amino]propyl]guanidine is C[C@H](N)CCCc1cc(SC(F)(F)F)cc(-c2cc3cn(-c4ccc([C@H](CCCO)NCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1.

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

The InChIKey is INQKEZZQPKQDII-DCFHFQCYSA-N. The full InChI is InChI=1S/C32H41F3N8O2S/c1-20(36)5-2-6-21-15-23(17-26(16-21)46-32(33,34)35)28-18-24-19-43(31(45)42-29(24)41-28)25-10-8-22(9-11-25)27(7-3-14-44)39-12-4-13-40-30(37)38/h8-11,15-20,27,39,44H,2-7,12-14,36H2,1H3,(H4,37,38,40)(H,41,42,45)/t20-,27-/m0/s1.

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

2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-4-hydroxybutyl]amino]propyl]guanidine has a molecular weight of 658.80 g/mol, XLogP of 4.73, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-4-hydroxybutyl]amino]propyl]guanidine is sourced from PubChem (CID 122428056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).