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

C31H39F3N8O2S — CID 122428205

IUPAC2-[3-[[(1S)-1-[4-[6-[3-[(4R)-4-amino-5-methoxypentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
SMILESCOC[C@H](N)CCCc1cc(SC(F)(F)F)cc(-c2cc3cn(-c4ccc([C@H](C)NCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C31H39F3N8O2S/c1-19(38-11-4-12-39-29(36)37)21-7-9-25(10-8-21)42-17-23-16-27(40-28(23)41-30(42)43)22-13-20(5-3-6-24(35)18-44-2)14-26(15-22)45-31(32,33)34/h7-10,13-17,19,24,38H,3-6,11-12,18,35H2,1-2H3,(H4,36,37,39)(H,40,41,43)/t19-,24+/m0/s1
InChIKeyVONJMPCWGDAWPI-YADARESESA-N
MW644.77 g/mol
LogP4.60
Rot. Bonds15

About 2-[3-[[(1S)-1-[4-[6-[3-[(4R)-4-amino-5-methoxypentyl]-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-[(4R)-4-amino-5-methoxypentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine (PubChem CID 122428205) has the molecular formula C31H39F3N8O2S and a molecular weight of 644.77 g/mol. Its IUPAC name is 2-[3-[[(1S)-1-[4-[6-[3-[(4R)-4-amino-5-methoxypentyl]-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-[(4R)-4-amino-5-methoxypentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
PubChem CID122428205
Molecular FormulaC31H39F3N8O2S
Molecular Weight644.77 g/mol
Exact Mass644.29
IUPAC Name2-[3-[[(1S)-1-[4-[6-[3-[(4R)-4-amino-5-methoxypentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
SMILESCOC[C@H](N)CCCc1cc(SC(F)(F)F)cc(-c2cc3cn(-c4ccc([C@H](C)NCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C31H39F3N8O2S/c1-19(38-11-4-12-39-29(36)37)21-7-9-25(10-8-21)42-17-23-16-27(40-28(23)41-30(42)43)22-13-20(5-3-6-24(35)18-44-2)14-26(15-22)45-31(32,33)34/h7-10,13-17,19,24,38H,3-6,11-12,18,35H2,1-2H3,(H4,36,37,39)(H,40,41,43)/t19-,24+/m0/s1
InChIKeyVONJMPCWGDAWPI-YADARESESA-N
XLogP4.60
TPSA162.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.77
LogP ≤ 54.60
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1S)-1-[4-[6-[3-[(4R)-4-amino-5-methoxypentyl]-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-[(4R)-4-amino-5-methoxypentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine (CID 122428205) is 2-[3-[[(1S)-1-[4-[6-[3-[(4R)-4-amino-5-methoxypentyl]-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-[(4R)-4-amino-5-methoxypentyl]-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-[(4R)-4-amino-5-methoxypentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine is COC[C@H](N)CCCc1cc(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-[(4R)-4-amino-5-methoxypentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine?
The InChIKey is VONJMPCWGDAWPI-YADARESESA-N. The full InChI is InChI=1S/C31H39F3N8O2S/c1-19(38-11-4-12-39-29(36)37)21-7-9-25(10-8-21)42-17-23-16-27(40-28(23)41-30(42)43)22-13-20(5-3-6-24(35)18-44-2)14-26(15-22)45-31(32,33)34/h7-10,13-17,19,24,38H,3-6,11-12,18,35H2,1-2H3,(H4,36,37,39)(H,40,41,43)/t19-,24+/m0/s1.
What are the key properties of 2-[3-[[(1S)-1-[4-[6-[3-[(4R)-4-amino-5-methoxypentyl]-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-[(4R)-4-amino-5-methoxypentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine has a molecular weight of 644.77 g/mol, XLogP of 4.60, 15 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-[(4R)-4-amino-5-methoxypentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine is sourced from PubChem (CID 122428205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).