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

C30H37F3N8O2S2 — CID 122428211

IUPAC2-[3-[[(1S)-1-[4-[6-[3-[[(2R)-2-amino-3-methylsulfanylpropoxy]methyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
SMILESCSC[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/C30H37F3N8O2S2/c1-18(37-8-3-9-38-28(35)36)20-4-6-24(7-5-20)41-14-22-13-26(39-27(22)40-29(41)42)21-10-19(15-43-16-23(34)17-44-2)11-25(12-21)45-30(31,32)33/h4-7,10-14,18,23,37H,3,8-9,15-17,34H2,1-2H3,(H4,35,36,38)(H,39,40,42)/t18-,23+/m0/s1
InChIKeyZVWJIHZLXFGJOA-FDDCHVKYSA-N
MW662.81 g/mol
LogP4.51
Rot. Bonds15

About 2-[3-[[(1S)-1-[4-[6-[3-[[(2R)-2-amino-3-methylsulfanylpropoxy]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-[[(2R)-2-amino-3-methylsulfanylpropoxy]methyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine (PubChem CID 122428211) has the molecular formula C30H37F3N8O2S2 and a molecular weight of 662.81 g/mol. Its IUPAC name is 2-[3-[[(1S)-1-[4-[6-[3-[[(2R)-2-amino-3-methylsulfanylpropoxy]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-[[(2R)-2-amino-3-methylsulfanylpropoxy]methyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
PubChem CID122428211
Molecular FormulaC30H37F3N8O2S2
Molecular Weight662.81 g/mol
Exact Mass662.24
IUPAC Name2-[3-[[(1S)-1-[4-[6-[3-[[(2R)-2-amino-3-methylsulfanylpropoxy]methyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
SMILESCSC[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/C30H37F3N8O2S2/c1-18(37-8-3-9-38-28(35)36)20-4-6-24(7-5-20)41-14-22-13-26(39-27(22)40-29(41)42)21-10-19(15-43-16-23(34)17-44-2)11-25(12-21)45-30(31,32)33/h4-7,10-14,18,23,37H,3,8-9,15-17,34H2,1-2H3,(H4,35,36,38)(H,39,40,42)/t18-,23+/m0/s1
InChIKeyZVWJIHZLXFGJOA-FDDCHVKYSA-N
XLogP4.51
TPSA162.36 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.81
LogP ≤ 54.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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'}

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1S)-1-[4-[6-[3-[[(2R)-2-amino-3-methylsulfanylpropoxy]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-[[(2R)-2-amino-3-methylsulfanylpropoxy]methyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine (CID 122428211) is 2-[3-[[(1S)-1-[4-[6-[3-[[(2R)-2-amino-3-methylsulfanylpropoxy]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-[[(2R)-2-amino-3-methylsulfanylpropoxy]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-[[(2R)-2-amino-3-methylsulfanylpropoxy]methyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine is CSC[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-[[(2R)-2-amino-3-methylsulfanylpropoxy]methyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine?
The InChIKey is ZVWJIHZLXFGJOA-FDDCHVKYSA-N. The full InChI is InChI=1S/C30H37F3N8O2S2/c1-18(37-8-3-9-38-28(35)36)20-4-6-24(7-5-20)41-14-22-13-26(39-27(22)40-29(41)42)21-10-19(15-43-16-23(34)17-44-2)11-25(12-21)45-30(31,32)33/h4-7,10-14,18,23,37H,3,8-9,15-17,34H2,1-2H3,(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-[[(2R)-2-amino-3-methylsulfanylpropoxy]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-[[(2R)-2-amino-3-methylsulfanylpropoxy]methyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine has a molecular weight of 662.81 g/mol, XLogP of 4.51, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1S)-1-[4-[6-[3-[[(2R)-2-amino-3-methylsulfanylpropoxy]methyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine is sourced from PubChem (CID 122428211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).