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

C35H39F3N8O2S — CID 122428528

IUPAC2-[3-[[(R)-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-(4-hydroxyphenyl)methyl]amino]propyl]guanidine
SMILESC[C@H](N)CCCc1cc(SC(F)(F)F)cc(-c2cc3cn(-c4ccc([C@@H](NCCCN=C(N)N)c5ccc(O)cc5)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C35H39F3N8O2S/c1-21(39)4-2-5-22-16-25(18-29(17-22)49-35(36,37)38)30-19-26-20-46(34(48)45-32(26)44-30)27-10-6-23(7-11-27)31(24-8-12-28(47)13-9-24)42-14-3-15-43-33(40)41/h6-13,16-21,31,42,47H,2-5,14-15,39H2,1H3,(H4,40,41,43)(H,44,45,48)/t21-,31+/m0/s1
InChIKeyAFCYWBZCAAVQBC-JCOAXYOVSA-N
MW692.81 g/mol
LogP5.71
Rot. Bonds14

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

2-[3-[[(R)-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-(4-hydroxyphenyl)methyl]amino]propyl]guanidine (PubChem CID 122428528) has the molecular formula C35H39F3N8O2S and a molecular weight of 692.81 g/mol. Its IUPAC name is 2-[3-[[(R)-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-(4-hydroxyphenyl)methyl]amino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[(R)-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-(4-hydroxyphenyl)methyl]amino]propyl]guanidine
PubChem CID122428528
Molecular FormulaC35H39F3N8O2S
Molecular Weight692.81 g/mol
Exact Mass692.29
IUPAC Name2-[3-[[(R)-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-(4-hydroxyphenyl)methyl]amino]propyl]guanidine
SMILESC[C@H](N)CCCc1cc(SC(F)(F)F)cc(-c2cc3cn(-c4ccc([C@@H](NCCCN=C(N)N)c5ccc(O)cc5)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C35H39F3N8O2S/c1-21(39)4-2-5-22-16-25(18-29(17-22)49-35(36,37)38)30-19-26-20-46(34(48)45-32(26)44-30)27-10-6-23(7-11-27)31(24-8-12-28(47)13-9-24)42-14-3-15-43-33(40)41/h6-13,16-21,31,42,47H,2-5,14-15,39H2,1H3,(H4,40,41,43)(H,44,45,48)/t21-,31+/m0/s1
InChIKeyAFCYWBZCAAVQBC-JCOAXYOVSA-N
XLogP5.71
TPSA173.36 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.81
LogP ≤ 55.71
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(R)-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-(4-hydroxyphenyl)methyl]amino]propyl]guanidine?
The IUPAC name of 2-[3-[[(R)-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-(4-hydroxyphenyl)methyl]amino]propyl]guanidine (CID 122428528) is 2-[3-[[(R)-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-(4-hydroxyphenyl)methyl]amino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[(R)-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-(4-hydroxyphenyl)methyl]amino]propyl]guanidine?
The canonical SMILES for 2-[3-[[(R)-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-(4-hydroxyphenyl)methyl]amino]propyl]guanidine is C[C@H](N)CCCc1cc(SC(F)(F)F)cc(-c2cc3cn(-c4ccc([C@@H](NCCCN=C(N)N)c5ccc(O)cc5)cc4)c(=O)nc3[nH]2)c1.
What is the InChIKey of 2-[3-[[(R)-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-(4-hydroxyphenyl)methyl]amino]propyl]guanidine?
The InChIKey is AFCYWBZCAAVQBC-JCOAXYOVSA-N. The full InChI is InChI=1S/C35H39F3N8O2S/c1-21(39)4-2-5-22-16-25(18-29(17-22)49-35(36,37)38)30-19-26-20-46(34(48)45-32(26)44-30)27-10-6-23(7-11-27)31(24-8-12-28(47)13-9-24)42-14-3-15-43-33(40)41/h6-13,16-21,31,42,47H,2-5,14-15,39H2,1H3,(H4,40,41,43)(H,44,45,48)/t21-,31+/m0/s1.
What are the key properties of 2-[3-[[(R)-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-(4-hydroxyphenyl)methyl]amino]propyl]guanidine?
2-[3-[[(R)-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-(4-hydroxyphenyl)methyl]amino]propyl]guanidine has a molecular weight of 692.81 g/mol, XLogP of 5.71, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(R)-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-(4-hydroxyphenyl)methyl]amino]propyl]guanidine is sourced from PubChem (CID 122428528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).