2-[3-[[(1S,3Z,5E)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methylidene-5-methylsulfonylhepta-3,5-dienyl]amino]propyl]guanidine

C37H45F3N8O3S — CID 139498479

About 2-[3-[[(1S,3Z,5E)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methylidene-5-methylsulfonylhepta-3,5-dienyl]amino]propyl]guanidine

2-[3-[[(1S,3Z,5E)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methylidene-5-methylsulfonylhepta-3,5-dienyl]amino]propyl]guanidine (PubChem CID 139498479) has the molecular formula C37H45F3N8O3S and a molecular weight of 738.88 g/mol. Its IUPAC name is 2-[3-[[(1S,3Z,5E)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methylidene-5-methylsulfonylhepta-3,5-dienyl]amino]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[[(1S,3Z,5E)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methylidene-5-methylsulfonylhepta-3,5-dienyl]amino]propyl]guanidine
• PubChem CID: 139498479
• Molecular Formula: C37H45F3N8O3S
• Molecular Weight: 738.88 g/mol
• Exact Mass: 738.33
• IUPAC Name: 2-[3-[[(1S,3Z,5E)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methylidene-5-methylsulfonylhepta-3,5-dienyl]amino]propyl]guanidine
• SMILES: C=C(/C=C\C(=C/C)S(C)(=O)=O)[C@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)N)cc(C(F)(F)F)c4)[nH]c3nc2=O)cc1
• InChI: InChI=1S/C37H45F3N8O3S/c1-5-31(52(4,50)51)15-10-23(2)33(44-16-7-17-45-35(42)43)26-11-13-30(14-12-26)48-22-28-21-32(46-34(28)47-36(48)49)27-18-25(9-6-8-24(3)41)19-29(20-27)37(38,39)40/h5,10-15,18-22,24,33,44H,2,6-9,16-17,41H2,1,3-4H3,(H4,42,43,45)(H,46,47,49)/b15-10-,31-5+/t24-,33-/m0/s1
• InChIKey: VNBLXWQKYFVRCI-GKCWWSAVSA-N
• XLogP: 5.42
• TPSA: 187.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.88
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1S,3Z,5E)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methylidene-5-methylsulfonylhepta-3,5-dienyl]amino]propyl]guanidine?

The IUPAC name of 2-[3-[[(1S,3Z,5E)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methylidene-5-methylsulfonylhepta-3,5-dienyl]amino]propyl]guanidine (CID 139498479) is 2-[3-[[(1S,3Z,5E)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methylidene-5-methylsulfonylhepta-3,5-dienyl]amino]propyl]guanidine.

What is the SMILES notation for 2-[3-[[(1S,3Z,5E)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methylidene-5-methylsulfonylhepta-3,5-dienyl]amino]propyl]guanidine?

The canonical SMILES for 2-[3-[[(1S,3Z,5E)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methylidene-5-methylsulfonylhepta-3,5-dienyl]amino]propyl]guanidine is C=C(/C=C\C(=C/C)S(C)(=O)=O)[C@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)N)cc(C(F)(F)F)c4)[nH]c3nc2=O)cc1.

What is the InChIKey of 2-[3-[[(1S,3Z,5E)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methylidene-5-methylsulfonylhepta-3,5-dienyl]amino]propyl]guanidine?

The InChIKey is VNBLXWQKYFVRCI-GKCWWSAVSA-N. The full InChI is InChI=1S/C37H45F3N8O3S/c1-5-31(52(4,50)51)15-10-23(2)33(44-16-7-17-45-35(42)43)26-11-13-30(14-12-26)48-22-28-21-32(46-34(28)47-36(48)49)27-18-25(9-6-8-24(3)41)19-29(20-27)37(38,39)40/h5,10-15,18-22,24,33,44H,2,6-9,16-17,41H2,1,3-4H3,(H4,42,43,45)(H,46,47,49)/b15-10-,31-5+/t24-,33-/m0/s1.

What are the key properties of 2-[3-[[(1S,3Z,5E)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methylidene-5-methylsulfonylhepta-3,5-dienyl]amino]propyl]guanidine?

2-[3-[[(1S,3Z,5E)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methylidene-5-methylsulfonylhepta-3,5-dienyl]amino]propyl]guanidine has a molecular weight of 738.88 g/mol, XLogP of 5.42, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(1S,3Z,5E)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methylidene-5-methylsulfonylhepta-3,5-dienyl]amino]propyl]guanidine is sourced from PubChem (CID 139498479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).