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

C31H39F3N8O2S — CID 122428321

IUPAC2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-hydroxypropyl]amino]propyl]guanidine
SMILESC[C@H](N)CCCc1cc(SC(F)(F)F)cc(-c2cc3cn(-c4ccc([C@H](CCO)NCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C31H39F3N8O2S/c1-19(35)4-2-5-20-14-22(16-25(15-20)45-31(32,33)34)27-17-23-18-42(30(44)41-28(23)40-27)24-8-6-21(7-9-24)26(10-13-43)38-11-3-12-39-29(36)37/h6-9,14-19,26,38,43H,2-5,10-13,35H2,1H3,(H4,36,37,39)(H,40,41,44)/t19-,26-/m0/s1
InChIKeyOTZKYUAMKBOBFM-SIBVEZHUSA-N
MW644.77 g/mol
LogP4.34
Rot. Bonds15

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

2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-hydroxypropyl]amino]propyl]guanidine (PubChem CID 122428321) 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-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-hydroxypropyl]amino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-hydroxypropyl]amino]propyl]guanidine
PubChem CID122428321
Molecular FormulaC31H39F3N8O2S
Molecular Weight644.77 g/mol
Exact Mass644.29
IUPAC Name2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-hydroxypropyl]amino]propyl]guanidine
SMILESC[C@H](N)CCCc1cc(SC(F)(F)F)cc(-c2cc3cn(-c4ccc([C@H](CCO)NCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C31H39F3N8O2S/c1-19(35)4-2-5-20-14-22(16-25(15-20)45-31(32,33)34)27-17-23-18-42(30(44)41-28(23)40-27)24-8-6-21(7-9-24)26(10-13-43)38-11-3-12-39-29(36)37/h6-9,14-19,26,38,43H,2-5,10-13,35H2,1H3,(H4,36,37,39)(H,40,41,44)/t19-,26-/m0/s1
InChIKeyOTZKYUAMKBOBFM-SIBVEZHUSA-N
XLogP4.34
TPSA173.36 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.77
LogP ≤ 54.34
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-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-hydroxypropyl]amino]propyl]guanidine?
The IUPAC name of 2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-hydroxypropyl]amino]propyl]guanidine (CID 122428321) is 2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-hydroxypropyl]amino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-hydroxypropyl]amino]propyl]guanidine?
The canonical SMILES for 2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-hydroxypropyl]amino]propyl]guanidine is C[C@H](N)CCCc1cc(SC(F)(F)F)cc(-c2cc3cn(-c4ccc([C@H](CCO)NCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1.
What is the InChIKey of 2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-hydroxypropyl]amino]propyl]guanidine?
The InChIKey is OTZKYUAMKBOBFM-SIBVEZHUSA-N. The full InChI is InChI=1S/C31H39F3N8O2S/c1-19(35)4-2-5-20-14-22(16-25(15-20)45-31(32,33)34)27-17-23-18-42(30(44)41-28(23)40-27)24-8-6-21(7-9-24)26(10-13-43)38-11-3-12-39-29(36)37/h6-9,14-19,26,38,43H,2-5,10-13,35H2,1H3,(H4,36,37,39)(H,40,41,44)/t19-,26-/m0/s1.
What are the key properties of 2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-hydroxypropyl]amino]propyl]guanidine?
2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-hydroxypropyl]amino]propyl]guanidine has a molecular weight of 644.77 g/mol, XLogP of 4.34, 15 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-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-3-hydroxypropyl]amino]propyl]guanidine is sourced from PubChem (CID 122428321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).