2-[3-[[4-[6-[(E)-6-amino-6-(trifluoromethoxy)hex-3-en-3-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine

C24H31F3N8O2 — CID 134447023

IUPAC2-[3-[[4-[6-[(E)-6-amino-6-(trifluoromethoxy)hex-3-en-3-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
SMILESCC/C(=C\CC(N)OC(F)(F)F)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C24H31F3N8O2/c1-2-16(6-9-20(28)37-24(25,26)27)19-12-17-14-35(23(36)34-21(17)33-19)18-7-4-15(5-8-18)13-31-10-3-11-32-22(29)30/h4-8,12,14,20,31H,2-3,9-11,13,28H2,1H3,(H4,29,30,32)(H,33,34,36)/b16-6+
InChIKeyUOEBDSTYZUHCFT-OMCISZLKSA-N
MW520.56 g/mol
LogP2.47
Rot. Bonds12

About 2-[3-[[4-[6-[(E)-6-amino-6-(trifluoromethoxy)hex-3-en-3-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine

2-[3-[[4-[6-[(E)-6-amino-6-(trifluoromethoxy)hex-3-en-3-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (PubChem CID 134447023) has the molecular formula C24H31F3N8O2 and a molecular weight of 520.56 g/mol. Its IUPAC name is 2-[3-[[4-[6-[(E)-6-amino-6-(trifluoromethoxy)hex-3-en-3-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[4-[6-[(E)-6-amino-6-(trifluoromethoxy)hex-3-en-3-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
PubChem CID134447023
Molecular FormulaC24H31F3N8O2
Molecular Weight520.56 g/mol
Exact Mass520.25
IUPAC Name2-[3-[[4-[6-[(E)-6-amino-6-(trifluoromethoxy)hex-3-en-3-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
SMILESCC/C(=C\CC(N)OC(F)(F)F)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C24H31F3N8O2/c1-2-16(6-9-20(28)37-24(25,26)27)19-12-17-14-35(23(36)34-21(17)33-19)18-7-4-15(5-8-18)13-31-10-3-11-32-22(29)30/h4-8,12,14,20,31H,2-3,9-11,13,28H2,1H3,(H4,29,30,32)(H,33,34,36)/b16-6+
InChIKeyUOEBDSTYZUHCFT-OMCISZLKSA-N
XLogP2.47
TPSA162.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 52.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[3-[[4-[6-[(E)-6-amino-6-(trifluoromethoxy)hex-3-en-3-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[6-[(E)-6-amino-6-(trifluoromethoxy)hex-3-en-3-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The IUPAC name of 2-[3-[[4-[6-[(E)-6-amino-6-(trifluoromethoxy)hex-3-en-3-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (CID 134447023) is 2-[3-[[4-[6-[(E)-6-amino-6-(trifluoromethoxy)hex-3-en-3-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[4-[6-[(E)-6-amino-6-(trifluoromethoxy)hex-3-en-3-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[[4-[6-[(E)-6-amino-6-(trifluoromethoxy)hex-3-en-3-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is CC/C(=C\CC(N)OC(F)(F)F)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.
What is the InChIKey of 2-[3-[[4-[6-[(E)-6-amino-6-(trifluoromethoxy)hex-3-en-3-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The InChIKey is UOEBDSTYZUHCFT-OMCISZLKSA-N. The full InChI is InChI=1S/C24H31F3N8O2/c1-2-16(6-9-20(28)37-24(25,26)27)19-12-17-14-35(23(36)34-21(17)33-19)18-7-4-15(5-8-18)13-31-10-3-11-32-22(29)30/h4-8,12,14,20,31H,2-3,9-11,13,28H2,1H3,(H4,29,30,32)(H,33,34,36)/b16-6+.
What are the key properties of 2-[3-[[4-[6-[(E)-6-amino-6-(trifluoromethoxy)hex-3-en-3-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
2-[3-[[4-[6-[(E)-6-amino-6-(trifluoromethoxy)hex-3-en-3-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine has a molecular weight of 520.56 g/mol, XLogP of 2.47, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[6-[(E)-6-amino-6-(trifluoromethoxy)hex-3-en-3-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 134447023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).