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

C32H39F3N8OS — CID 122428192

IUPAC2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]but-3-enyl]amino]propyl]guanidine
SMILESC=CC[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/C32H39F3N8OS/c1-3-6-27(39-13-5-14-40-30(37)38)22-9-11-25(12-10-22)43-19-24-18-28(41-29(24)42-31(43)44)23-15-21(8-4-7-20(2)36)16-26(17-23)45-32(33,34)35/h3,9-12,15-20,27,39H,1,4-8,13-14,36H2,2H3,(H4,37,38,40)(H,41,42,44)/t20-,27-/m0/s1
InChIKeyQWLPAMREMSCDGC-DCFHFQCYSA-N
MW640.78 g/mol
LogP5.53
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]but-3-enyl]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]but-3-enyl]amino]propyl]guanidine (PubChem CID 122428192) has the molecular formula C32H39F3N8OS and a molecular weight of 640.78 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]but-3-enyl]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]but-3-enyl]amino]propyl]guanidine
PubChem CID122428192
Molecular FormulaC32H39F3N8OS
Molecular Weight640.78 g/mol
Exact Mass640.29
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]but-3-enyl]amino]propyl]guanidine
SMILESC=CC[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/C32H39F3N8OS/c1-3-6-27(39-13-5-14-40-30(37)38)22-9-11-25(12-10-22)43-19-24-18-28(41-29(24)42-31(43)44)23-15-21(8-4-7-20(2)36)16-26(17-23)45-32(33,34)35/h3,9-12,15-20,27,39H,1,4-8,13-14,36H2,2H3,(H4,37,38,40)(H,41,42,44)/t20-,27-/m0/s1
InChIKeyQWLPAMREMSCDGC-DCFHFQCYSA-N
XLogP5.53
TPSA153.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.78
LogP ≤ 55.53
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'}, {'alert_name': 'isolated_alkene', '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]but-3-enyl]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]but-3-enyl]amino]propyl]guanidine (CID 122428192) 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]but-3-enyl]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]but-3-enyl]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]but-3-enyl]amino]propyl]guanidine is C=CC[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]but-3-enyl]amino]propyl]guanidine?
The InChIKey is QWLPAMREMSCDGC-DCFHFQCYSA-N. The full InChI is InChI=1S/C32H39F3N8OS/c1-3-6-27(39-13-5-14-40-30(37)38)22-9-11-25(12-10-22)43-19-24-18-28(41-29(24)42-31(43)44)23-15-21(8-4-7-20(2)36)16-26(17-23)45-32(33,34)35/h3,9-12,15-20,27,39H,1,4-8,13-14,36H2,2H3,(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]but-3-enyl]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]but-3-enyl]amino]propyl]guanidine has a molecular weight of 640.78 g/mol, XLogP of 5.53, 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]but-3-enyl]amino]propyl]guanidine is sourced from PubChem (CID 122428192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).