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

C30H37F3N8O3S — CID 122428033

About 2-[3-[[(1S)-1-[4-[6-[3-[(1R,4R)-4-amino-1,5-dihydroxypentyl]-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,4R)-4-amino-1,5-dihydroxypentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine (PubChem CID 122428033) has the molecular formula C30H37F3N8O3S and a molecular weight of 646.74 g/mol. Its IUPAC name is 2-[3-[[(1S)-1-[4-[6-[3-[(1R,4R)-4-amino-1,5-dihydroxypentyl]-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,4R)-4-amino-1,5-dihydroxypentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
• PubChem CID: 122428033
• Molecular Formula: C30H37F3N8O3S
• Molecular Weight: 646.74 g/mol
• Exact Mass: 646.27
• IUPAC Name: 2-[3-[[(1S)-1-[4-[6-[3-[(1R,4R)-4-amino-1,5-dihydroxypentyl]-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(SC(F)(F)F)cc([C@H](O)CC[C@@H](N)CO)c4)[nH]c3nc2=O)cc1
• InChI: InChI=1S/C30H37F3N8O3S/c1-17(37-9-2-10-38-28(35)36)18-3-6-23(7-4-18)41-15-21-14-25(39-27(21)40-29(41)44)19-11-20(26(43)8-5-22(34)16-42)13-24(12-19)45-30(31,32)33/h3-4,6-7,11-15,17,22,26,37,42-43H,2,5,8-10,16,34H2,1H3,(H4,35,36,38)(H,39,40,44)/t17-,22+,26+/m0/s1
• InChIKey: YQTXIABQMCXQNA-ZYYUNJBMSA-N
• XLogP: 3.44
• TPSA: 193.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.74
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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,4R)-4-amino-1,5-dihydroxypentyl]-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,4R)-4-amino-1,5-dihydroxypentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine (CID 122428033) is 2-[3-[[(1S)-1-[4-[6-[3-[(1R,4R)-4-amino-1,5-dihydroxypentyl]-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,4R)-4-amino-1,5-dihydroxypentyl]-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,4R)-4-amino-1,5-dihydroxypentyl]-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(SC(F)(F)F)cc([C@H](O)CC[C@@H](N)CO)c4)[nH]c3nc2=O)cc1.

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

The InChIKey is YQTXIABQMCXQNA-ZYYUNJBMSA-N. The full InChI is InChI=1S/C30H37F3N8O3S/c1-17(37-9-2-10-38-28(35)36)18-3-6-23(7-4-18)41-15-21-14-25(39-27(21)40-29(41)44)19-11-20(26(43)8-5-22(34)16-42)13-24(12-19)45-30(31,32)33/h3-4,6-7,11-15,17,22,26,37,42-43H,2,5,8-10,16,34H2,1H3,(H4,35,36,38)(H,39,40,44)/t17-,22+,26+/m0/s1.

What are the key properties of 2-[3-[[(1S)-1-[4-[6-[3-[(1R,4R)-4-amino-1,5-dihydroxypentyl]-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,4R)-4-amino-1,5-dihydroxypentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine has a molecular weight of 646.74 g/mol, XLogP of 3.44, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(1S)-1-[4-[6-[3-[(1R,4R)-4-amino-1,5-dihydroxypentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine is sourced from PubChem (CID 122428033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).