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-fluoropropyl]amino]propyl]guanidine

C31H38F4N8OS — CID 122428050

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-fluoropropyl]amino]propyl]guanidine
SMILESC[C@H](N)CCCc1cc(SC(F)(F)F)cc(-c2cc3cn(-c4ccc([C@H](CCF)NCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C31H38F4N8OS/c1-19(36)4-2-5-20-14-22(16-25(15-20)45-31(33,34)35)27-17-23-18-43(30(44)42-28(23)41-27)24-8-6-21(7-9-24)26(10-11-32)39-12-3-13-40-29(37)38/h6-9,14-19,26,39H,2-5,10-13,36H2,1H3,(H4,37,38,40)(H,41,42,44)/t19-,26-/m0/s1
InChIKeyAPMKQZZIQAVRKE-SIBVEZHUSA-N
MW646.76 g/mol
LogP5.32
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-fluoropropyl]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-fluoropropyl]amino]propyl]guanidine (PubChem CID 122428050) has the molecular formula C31H38F4N8OS and a molecular weight of 646.76 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-fluoropropyl]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-fluoropropyl]amino]propyl]guanidine
PubChem CID122428050
Molecular FormulaC31H38F4N8OS
Molecular Weight646.76 g/mol
Exact Mass646.28
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-fluoropropyl]amino]propyl]guanidine
SMILESC[C@H](N)CCCc1cc(SC(F)(F)F)cc(-c2cc3cn(-c4ccc([C@H](CCF)NCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C31H38F4N8OS/c1-19(36)4-2-5-20-14-22(16-25(15-20)45-31(33,34)35)27-17-23-18-43(30(44)42-28(23)41-27)24-8-6-21(7-9-24)26(10-11-32)39-12-3-13-40-29(37)38/h6-9,14-19,26,39H,2-5,10-13,36H2,1H3,(H4,37,38,40)(H,41,42,44)/t19-,26-/m0/s1
InChIKeyAPMKQZZIQAVRKE-SIBVEZHUSA-N
XLogP5.32
TPSA153.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.76
LogP ≤ 55.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-fluoropropyl]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-fluoropropyl]amino]propyl]guanidine (CID 122428050) 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-fluoropropyl]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-fluoropropyl]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-fluoropropyl]amino]propyl]guanidine is C[C@H](N)CCCc1cc(SC(F)(F)F)cc(-c2cc3cn(-c4ccc([C@H](CCF)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-fluoropropyl]amino]propyl]guanidine?
The InChIKey is APMKQZZIQAVRKE-SIBVEZHUSA-N. The full InChI is InChI=1S/C31H38F4N8OS/c1-19(36)4-2-5-20-14-22(16-25(15-20)45-31(33,34)35)27-17-23-18-43(30(44)42-28(23)41-27)24-8-6-21(7-9-24)26(10-11-32)39-12-3-13-40-29(37)38/h6-9,14-19,26,39H,2-5,10-13,36H2,1H3,(H4,37,38,40)(H,41,42,44)/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-fluoropropyl]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-fluoropropyl]amino]propyl]guanidine has a molecular weight of 646.76 g/mol, XLogP of 5.32, 15 rotatable bonds, 5 hydrogen bond donors, and 7 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-fluoropropyl]amino]propyl]guanidine is sourced from PubChem (CID 122428050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).