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

C30H35F3N8O2S — CID 122428199

IUPAC2-[3-[[(1S)-1-[4-[6-[3-[[(2S)-2-aminobut-3-enoxy]methyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
SMILESC=C[C@H](N)COCc1cc(SC(F)(F)F)cc(-c2cc3cn(-c4ccc([C@H](C)NCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C30H35F3N8O2S/c1-3-23(34)17-43-16-19-11-21(13-25(12-19)44-30(31,32)33)26-14-22-15-41(29(42)40-27(22)39-26)24-7-5-20(6-8-24)18(2)37-9-4-10-38-28(35)36/h3,5-8,11-15,18,23,37H,1,4,9-10,16-17,34H2,2H3,(H4,35,36,38)(H,39,40,42)/t18-,23-/m0/s1
InChIKeyLMFKJOPABYHOQN-MBSDFSHPSA-N
MW628.73 g/mol
LogP4.34
Rot. Bonds14

About 2-[3-[[(1S)-1-[4-[6-[3-[[(2S)-2-aminobut-3-enoxy]methyl]-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-[[(2S)-2-aminobut-3-enoxy]methyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine (PubChem CID 122428199) has the molecular formula C30H35F3N8O2S and a molecular weight of 628.73 g/mol. Its IUPAC name is 2-[3-[[(1S)-1-[4-[6-[3-[[(2S)-2-aminobut-3-enoxy]methyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[(1S)-1-[4-[6-[3-[[(2S)-2-aminobut-3-enoxy]methyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
PubChem CID122428199
Molecular FormulaC30H35F3N8O2S
Molecular Weight628.73 g/mol
Exact Mass628.26
IUPAC Name2-[3-[[(1S)-1-[4-[6-[3-[[(2S)-2-aminobut-3-enoxy]methyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
SMILESC=C[C@H](N)COCc1cc(SC(F)(F)F)cc(-c2cc3cn(-c4ccc([C@H](C)NCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C30H35F3N8O2S/c1-3-23(34)17-43-16-19-11-21(13-25(12-19)44-30(31,32)33)26-14-22-15-41(29(42)40-27(22)39-26)24-7-5-20(6-8-24)18(2)37-9-4-10-38-28(35)36/h3,5-8,11-15,18,23,37H,1,4,9-10,16-17,34H2,2H3,(H4,35,36,38)(H,39,40,42)/t18-,23-/m0/s1
InChIKeyLMFKJOPABYHOQN-MBSDFSHPSA-N
XLogP4.34
TPSA162.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.73
LogP ≤ 54.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1S)-1-[4-[6-[3-[[(2S)-2-aminobut-3-enoxy]methyl]-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-[[(2S)-2-aminobut-3-enoxy]methyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine (CID 122428199) is 2-[3-[[(1S)-1-[4-[6-[3-[[(2S)-2-aminobut-3-enoxy]methyl]-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-[[(2S)-2-aminobut-3-enoxy]methyl]-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-[[(2S)-2-aminobut-3-enoxy]methyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine is C=C[C@H](N)COCc1cc(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-[[(2S)-2-aminobut-3-enoxy]methyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine?
The InChIKey is LMFKJOPABYHOQN-MBSDFSHPSA-N. The full InChI is InChI=1S/C30H35F3N8O2S/c1-3-23(34)17-43-16-19-11-21(13-25(12-19)44-30(31,32)33)26-14-22-15-41(29(42)40-27(22)39-26)24-7-5-20(6-8-24)18(2)37-9-4-10-38-28(35)36/h3,5-8,11-15,18,23,37H,1,4,9-10,16-17,34H2,2H3,(H4,35,36,38)(H,39,40,42)/t18-,23-/m0/s1.
What are the key properties of 2-[3-[[(1S)-1-[4-[6-[3-[[(2S)-2-aminobut-3-enoxy]methyl]-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-[[(2S)-2-aminobut-3-enoxy]methyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine has a molecular weight of 628.73 g/mol, XLogP of 4.34, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1S)-1-[4-[6-[3-[[(2S)-2-aminobut-3-enoxy]methyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine is sourced from PubChem (CID 122428199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).