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

C30H36F4N8OS — CID 122428036

IUPAC2-[3-[[(1R)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-fluoroethyl]amino]propyl]guanidine
SMILESC[C@H](N)CCCc1cc(SC(F)(F)F)cc(-c2cc3cn(-c4ccc([C@H](CF)NCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C30H36F4N8OS/c1-18(35)4-2-5-19-12-21(14-24(13-19)44-30(32,33)34)25-15-22-17-42(29(43)41-27(22)40-25)23-8-6-20(7-9-23)26(16-31)38-10-3-11-39-28(36)37/h6-9,12-15,17-18,26,38H,2-5,10-11,16,35H2,1H3,(H4,36,37,39)(H,40,41,43)/t18-,26-/m0/s1
InChIKeyHQBSPERYJGCVKE-QYBDOPJKSA-N
MW632.73 g/mol
LogP4.93
Rot. Bonds14

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

2-[3-[[(1R)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-fluoroethyl]amino]propyl]guanidine (PubChem CID 122428036) has the molecular formula C30H36F4N8OS and a molecular weight of 632.73 g/mol. Its IUPAC name is 2-[3-[[(1R)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-fluoroethyl]amino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[(1R)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-fluoroethyl]amino]propyl]guanidine
PubChem CID122428036
Molecular FormulaC30H36F4N8OS
Molecular Weight632.73 g/mol
Exact Mass632.27
IUPAC Name2-[3-[[(1R)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-fluoroethyl]amino]propyl]guanidine
SMILESC[C@H](N)CCCc1cc(SC(F)(F)F)cc(-c2cc3cn(-c4ccc([C@H](CF)NCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C30H36F4N8OS/c1-18(35)4-2-5-19-12-21(14-24(13-19)44-30(32,33)34)25-15-22-17-42(29(43)41-27(22)40-25)23-8-6-20(7-9-23)26(16-31)38-10-3-11-39-28(36)37/h6-9,12-15,17-18,26,38H,2-5,10-11,16,35H2,1H3,(H4,36,37,39)(H,40,41,43)/t18-,26-/m0/s1
InChIKeyHQBSPERYJGCVKE-QYBDOPJKSA-N
XLogP4.93
TPSA153.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.73
LogP ≤ 54.93
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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Related Compounds

6-[3-(3-aminopropyl)phenyl]-3-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 66581919
2-[3-[[4-[6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
CID 66581921
2-[3-[[1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine
CID 70645890
2-[3-[[1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2-difluoroethyl]amino]propyl]guanidine
CID 70646191
2-[3-[[1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine
CID 70653576
2-[3-[[1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2-difluoroethyl]amino]propyl]guanidine
CID 70653767
2-[3-[[4-[6-[3-(3-amino-2-methylpropyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
CID 71475538
2-[3-[[4-[6-[3-(3-amino-3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
CID 71475559
2-[3-[[4-[6-[3-[(3S)-3-aminobutyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
CID 71475603
2-[3-[[4-[6-[3-[(3R)-3-aminobutyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
CID 71475605
2-[3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
CID 71475628
2-[3-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
CID 89300174

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1R)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-fluoroethyl]amino]propyl]guanidine?
The IUPAC name of 2-[3-[[(1R)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-fluoroethyl]amino]propyl]guanidine (CID 122428036) is 2-[3-[[(1R)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-fluoroethyl]amino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[(1R)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-fluoroethyl]amino]propyl]guanidine?
The canonical SMILES for 2-[3-[[(1R)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-fluoroethyl]amino]propyl]guanidine is C[C@H](N)CCCc1cc(SC(F)(F)F)cc(-c2cc3cn(-c4ccc([C@H](CF)NCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1.
What is the InChIKey of 2-[3-[[(1R)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-fluoroethyl]amino]propyl]guanidine?
The InChIKey is HQBSPERYJGCVKE-QYBDOPJKSA-N. The full InChI is InChI=1S/C30H36F4N8OS/c1-18(35)4-2-5-19-12-21(14-24(13-19)44-30(32,33)34)25-15-22-17-42(29(43)41-27(22)40-25)23-8-6-20(7-9-23)26(16-31)38-10-3-11-39-28(36)37/h6-9,12-15,17-18,26,38H,2-5,10-11,16,35H2,1H3,(H4,36,37,39)(H,40,41,43)/t18-,26-/m0/s1.
What are the key properties of 2-[3-[[(1R)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-fluoroethyl]amino]propyl]guanidine?
2-[3-[[(1R)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-fluoroethyl]amino]propyl]guanidine has a molecular weight of 632.73 g/mol, XLogP of 4.93, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1R)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-fluoroethyl]amino]propyl]guanidine is sourced from PubChem (CID 122428036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).