2-[3-[[2,2,2-trifluoro-1-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine

C19H24F3N7O — CID 123630969

IUPAC2-[3-[[2,2,2-trifluoro-1-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine
SMILESCC1=CC2=CN(c3ccc(C(NCCCN=C(N)N)C(F)(F)F)cc3)C(=O)NC2N1
InChIInChI=1S/C19H24F3N7O/c1-11-9-13-10-29(18(30)28-16(13)27-11)14-5-3-12(4-6-14)15(19(20,21)22)25-7-2-8-26-17(23)24/h3-6,9-10,15-16,25,27H,2,7-8H2,1H3,(H,28,30)(H4,23,24,26)
InChIKeyZISRDNJNOMZPLP-UHFFFAOYSA-N
MW423.44 g/mol
LogP1.79
Rot. Bonds7

About 2-[3-[[2,2,2-trifluoro-1-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine

2-[3-[[2,2,2-trifluoro-1-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine (PubChem CID 123630969) has the molecular formula C19H24F3N7O and a molecular weight of 423.44 g/mol. Its IUPAC name is 2-[3-[[2,2,2-trifluoro-1-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[2,2,2-trifluoro-1-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine
PubChem CID123630969
Molecular FormulaC19H24F3N7O
Molecular Weight423.44 g/mol
Exact Mass423.20
IUPAC Name2-[3-[[2,2,2-trifluoro-1-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine
SMILESCC1=CC2=CN(c3ccc(C(NCCCN=C(N)N)C(F)(F)F)cc3)C(=O)NC2N1
InChIInChI=1S/C19H24F3N7O/c1-11-9-13-10-29(18(30)28-16(13)27-11)14-5-3-12(4-6-14)15(19(20,21)22)25-7-2-8-26-17(23)24/h3-6,9-10,15-16,25,27H,2,7-8H2,1H3,(H,28,30)(H4,23,24,26)
InChIKeyZISRDNJNOMZPLP-UHFFFAOYSA-N
XLogP1.79
TPSA120.80 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 51.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2,2,2-trifluoro-1-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine?
The IUPAC name of 2-[3-[[2,2,2-trifluoro-1-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine (CID 123630969) is 2-[3-[[2,2,2-trifluoro-1-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[2,2,2-trifluoro-1-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine?
The canonical SMILES for 2-[3-[[2,2,2-trifluoro-1-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine is CC1=CC2=CN(c3ccc(C(NCCCN=C(N)N)C(F)(F)F)cc3)C(=O)NC2N1.
What is the InChIKey of 2-[3-[[2,2,2-trifluoro-1-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine?
The InChIKey is ZISRDNJNOMZPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N7O/c1-11-9-13-10-29(18(30)28-16(13)27-11)14-5-3-12(4-6-14)15(19(20,21)22)25-7-2-8-26-17(23)24/h3-6,9-10,15-16,25,27H,2,7-8H2,1H3,(H,28,30)(H4,23,24,26).
What are the key properties of 2-[3-[[2,2,2-trifluoro-1-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine?
2-[3-[[2,2,2-trifluoro-1-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine has a molecular weight of 423.44 g/mol, XLogP of 1.79, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2,2,2-trifluoro-1-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine is sourced from PubChem (CID 123630969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).