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

C31H37F3N8O2S — CID 122428542

IUPAC2-[3-[[(1S)-1-[4-[6-[3-[(1R,4R)-4-amino-1-hydroxyhex-5-enyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
SMILESC=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
InChIInChI=1S/C31H37F3N8O2S/c1-3-23(35)7-10-27(43)21-13-20(14-25(15-21)45-31(32,33)34)26-16-22-17-42(30(44)41-28(22)40-26)24-8-5-19(6-9-24)18(2)38-11-4-12-39-29(36)37/h3,5-6,8-9,13-18,23,27,38,43H,1,4,7,10-12,35H2,2H3,(H4,36,37,39)(H,40,41,44)/t18-,23-,27+/m0/s1
InChIKeyMUFVJUYYJPRDMO-IKKGAQDJSA-N
MW642.75 g/mol
LogP4.63
Rot. Bonds14

About 2-[3-[[(1S)-1-[4-[6-[3-[(1R,4R)-4-amino-1-hydroxyhex-5-enyl]-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-hydroxyhex-5-enyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine (PubChem CID 122428542) has the molecular formula C31H37F3N8O2S and a molecular weight of 642.75 g/mol. Its IUPAC name is 2-[3-[[(1S)-1-[4-[6-[3-[(1R,4R)-4-amino-1-hydroxyhex-5-enyl]-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-[(1R,4R)-4-amino-1-hydroxyhex-5-enyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
PubChem CID122428542
Molecular FormulaC31H37F3N8O2S
Molecular Weight642.75 g/mol
Exact Mass642.27
IUPAC Name2-[3-[[(1S)-1-[4-[6-[3-[(1R,4R)-4-amino-1-hydroxyhex-5-enyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
SMILESC=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
InChIInChI=1S/C31H37F3N8O2S/c1-3-23(35)7-10-27(43)21-13-20(14-25(15-21)45-31(32,33)34)26-16-22-17-42(30(44)41-28(22)40-26)24-8-5-19(6-9-24)18(2)38-11-4-12-39-29(36)37/h3,5-6,8-9,13-18,23,27,38,43H,1,4,7,10-12,35H2,2H3,(H4,36,37,39)(H,40,41,44)/t18-,23-,27+/m0/s1
InChIKeyMUFVJUYYJPRDMO-IKKGAQDJSA-N
XLogP4.63
TPSA173.36 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.75
LogP ≤ 54.63
H-Bond Donors ≤ 56
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-[(1R,4R)-4-amino-1-hydroxyhex-5-enyl]-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-hydroxyhex-5-enyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine (CID 122428542) is 2-[3-[[(1S)-1-[4-[6-[3-[(1R,4R)-4-amino-1-hydroxyhex-5-enyl]-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-hydroxyhex-5-enyl]-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-hydroxyhex-5-enyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine is C=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,4R)-4-amino-1-hydroxyhex-5-enyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine?
The InChIKey is MUFVJUYYJPRDMO-IKKGAQDJSA-N. The full InChI is InChI=1S/C31H37F3N8O2S/c1-3-23(35)7-10-27(43)21-13-20(14-25(15-21)45-31(32,33)34)26-16-22-17-42(30(44)41-28(22)40-26)24-8-5-19(6-9-24)18(2)38-11-4-12-39-29(36)37/h3,5-6,8-9,13-18,23,27,38,43H,1,4,7,10-12,35H2,2H3,(H4,36,37,39)(H,40,41,44)/t18-,23-,27+/m0/s1.
What are the key properties of 2-[3-[[(1S)-1-[4-[6-[3-[(1R,4R)-4-amino-1-hydroxyhex-5-enyl]-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-hydroxyhex-5-enyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine has a molecular weight of 642.75 g/mol, XLogP of 4.63, 14 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,4R)-4-amino-1-hydroxyhex-5-enyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine is sourced from PubChem (CID 122428542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).