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

C30H37F3N8O2S — CID 122428202

About 2-[3-[[(1S)-1-[4-[6-[3-[(1R,4S)-4-amino-1-hydroxypentyl]-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-[(1R,4S)-4-amino-1-hydroxypentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine (PubChem CID 122428202) has the molecular formula C30H37F3N8O2S and a molecular weight of 630.74 g/mol. Its IUPAC name is 2-[3-[[(1S)-1-[4-[6-[3-[(1R,4S)-4-amino-1-hydroxypentyl]-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-[(1R,4S)-4-amino-1-hydroxypentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
• PubChem CID: 122428202
• Molecular Formula: C30H37F3N8O2S
• Molecular Weight: 630.74 g/mol
• Exact Mass: 630.27
• IUPAC Name: 2-[3-[[(1S)-1-[4-[6-[3-[(1R,4S)-4-amino-1-hydroxypentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
• SMILES: C[C@H](N)CC[C@@H](O)c1cc(SC(F)(F)F)cc(-c2cc3cn(-c4ccc([C@H](C)NCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1
• InChI: InChI=1S/C30H37F3N8O2S/c1-17(34)4-9-26(42)21-12-20(13-24(14-21)44-30(31,32)33)25-15-22-16-41(29(43)40-27(22)39-25)23-7-5-19(6-8-23)18(2)37-10-3-11-38-28(35)36/h5-8,12-18,26,37,42H,3-4,9-11,34H2,1-2H3,(H4,35,36,38)(H,39,40,43)/t17-,18-,26+/m0/s1
• InChIKey: FLXQRVBHCHXBKK-QSAFDGGLSA-N
• XLogP: 4.47
• TPSA: 173.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.74
LogP ≤ 5	4.47
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-[(1R,4S)-4-amino-1-hydroxypentyl]-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-[(1R,4S)-4-amino-1-hydroxypentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine (CID 122428202) is 2-[3-[[(1S)-1-[4-[6-[3-[(1R,4S)-4-amino-1-hydroxypentyl]-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-[(1R,4S)-4-amino-1-hydroxypentyl]-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-[(1R,4S)-4-amino-1-hydroxypentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine is C[C@H](N)CC[C@@H](O)c1cc(SC(F)(F)F)cc(-c2cc3cn(-c4ccc([C@H](C)NCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1.

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

The InChIKey is FLXQRVBHCHXBKK-QSAFDGGLSA-N. The full InChI is InChI=1S/C30H37F3N8O2S/c1-17(34)4-9-26(42)21-12-20(13-24(14-21)44-30(31,32)33)25-15-22-16-41(29(43)40-27(22)39-25)23-7-5-19(6-8-23)18(2)37-10-3-11-38-28(35)36/h5-8,12-18,26,37,42H,3-4,9-11,34H2,1-2H3,(H4,35,36,38)(H,39,40,43)/t17-,18-,26+/m0/s1.

What are the key properties of 2-[3-[[(1S)-1-[4-[6-[3-[(1R,4S)-4-amino-1-hydroxypentyl]-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-[(1R,4S)-4-amino-1-hydroxypentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine has a molecular weight of 630.74 g/mol, XLogP of 4.47, 13 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-[(1R,4S)-4-amino-1-hydroxypentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine is sourced from PubChem (CID 122428202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).