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-methoxypropyl]amino]propyl]guanidine

C32H41F3N8O2S — CID 122428029

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-methoxypropyl]amino]propyl]guanidine
SMILESCOCC[C@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)N)cc(SC(F)(F)F)c4)[nH]c3nc2=O)cc1
InChIInChI=1S/C32H41F3N8O2S/c1-20(36)5-3-6-21-15-23(17-26(16-21)46-32(33,34)35)28-18-24-19-43(31(44)42-29(24)41-28)25-9-7-22(8-10-25)27(11-14-45-2)39-12-4-13-40-30(37)38/h7-10,15-20,27,39H,3-6,11-14,36H2,1-2H3,(H4,37,38,40)(H,41,42,44)/t20-,27-/m0/s1
InChIKeyGQYJGFDBHYVMEC-DCFHFQCYSA-N
MW658.80 g/mol
LogP4.99
Rot. Bonds16

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-methoxypropyl]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-methoxypropyl]amino]propyl]guanidine (PubChem CID 122428029) has the molecular formula C32H41F3N8O2S and a molecular weight of 658.80 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-methoxypropyl]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-methoxypropyl]amino]propyl]guanidine
PubChem CID122428029
Molecular FormulaC32H41F3N8O2S
Molecular Weight658.80 g/mol
Exact Mass658.30
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-methoxypropyl]amino]propyl]guanidine
SMILESCOCC[C@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)N)cc(SC(F)(F)F)c4)[nH]c3nc2=O)cc1
InChIInChI=1S/C32H41F3N8O2S/c1-20(36)5-3-6-21-15-23(17-26(16-21)46-32(33,34)35)28-18-24-19-43(31(44)42-29(24)41-28)25-9-7-22(8-10-25)27(11-14-45-2)39-12-4-13-40-30(37)38/h7-10,15-20,27,39H,3-6,11-14,36H2,1-2H3,(H4,37,38,40)(H,41,42,44)/t20-,27-/m0/s1
InChIKeyGQYJGFDBHYVMEC-DCFHFQCYSA-N
XLogP4.99
TPSA162.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.80
LogP ≤ 54.99
H-Bond Donors ≤ 55
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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Related Compounds

CID 71475603
CID 71475603
CID 71475605
CID 71475605
CID 89300174
CID 89300174
CID 122428033
CID 122428033
CID 122428036
CID 122428036
CID 122428041
CID 122428041
CID 122428043
CID 122428043
CID 122428048
CID 122428048
CID 122428050
CID 122428050
CID 122428053
CID 122428053
CID 122428055
CID 122428055
CID 122428056
CID 122428056

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-methoxypropyl]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-methoxypropyl]amino]propyl]guanidine (CID 122428029) 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-methoxypropyl]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-methoxypropyl]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-methoxypropyl]amino]propyl]guanidine is COCC[C@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)N)cc(SC(F)(F)F)c4)[nH]c3nc2=O)cc1.
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-methoxypropyl]amino]propyl]guanidine?
The InChIKey is GQYJGFDBHYVMEC-DCFHFQCYSA-N. The full InChI is InChI=1S/C32H41F3N8O2S/c1-20(36)5-3-6-21-15-23(17-26(16-21)46-32(33,34)35)28-18-24-19-43(31(44)42-29(24)41-28)25-9-7-22(8-10-25)27(11-14-45-2)39-12-4-13-40-30(37)38/h7-10,15-20,27,39H,3-6,11-14,36H2,1-2H3,(H4,37,38,40)(H,41,42,44)/t20-,27-/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-methoxypropyl]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-methoxypropyl]amino]propyl]guanidine has a molecular weight of 658.80 g/mol, XLogP of 4.99, 16 rotatable bonds, 5 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-methoxypropyl]amino]propyl]guanidine is sourced from PubChem (CID 122428029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).