4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N'-(pyridin-3-ylmethylamino)benzenecarboximidamide

C23H23N11O — CID 153381345

IUPAC4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N'-(pyridin-3-ylmethylamino)benzenecarboximidamide
SMILESN/C(=N\NCc1cccnc1)c1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1
InChIInChI=1S/C23H23N11O/c24-19(32-28-14-16-3-1-10-26-13-16)17-7-5-15(6-8-17)9-11-27-22-30-21(25)34-23(31-22)29-20(33-34)18-4-2-12-35-18/h1-8,10,12-13,28H,9,11,14H2,(H2,24,32)(H3,25,27,29,30,31,33)
InChIKeyMZVJRWPJWNVMEF-UHFFFAOYSA-N
MW469.51 g/mol
LogP1.82
Rot. Bonds9

About 4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N'-(pyridin-3-ylmethylamino)benzenecarboximidamide

4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N'-(pyridin-3-ylmethylamino)benzenecarboximidamide (PubChem CID 153381345) has the molecular formula C23H23N11O and a molecular weight of 469.51 g/mol. Its IUPAC name is 4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N'-(pyridin-3-ylmethylamino)benzenecarboximidamide.

Molecular Properties

Compound Name4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N'-(pyridin-3-ylmethylamino)benzenecarboximidamide
PubChem CID153381345
Molecular FormulaC23H23N11O
Molecular Weight469.51 g/mol
Exact Mass469.21
IUPAC Name4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N'-(pyridin-3-ylmethylamino)benzenecarboximidamide
SMILESN/C(=N\NCc1cccnc1)c1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1
InChIInChI=1S/C23H23N11O/c24-19(32-28-14-16-3-1-10-26-13-16)17-7-5-15(6-8-17)9-11-27-22-30-21(25)34-23(31-22)29-20(33-34)18-4-2-12-35-18/h1-8,10,12-13,28H,9,11,14H2,(H2,24,32)(H3,25,27,29,30,31,33)
InChIKeyMZVJRWPJWNVMEF-UHFFFAOYSA-N
XLogP1.82
TPSA170.46 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.51
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N'-(pyridin-3-ylmethylamino)benzenecarboximidamide?
The IUPAC name of 4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N'-(pyridin-3-ylmethylamino)benzenecarboximidamide (CID 153381345) is 4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N'-(pyridin-3-ylmethylamino)benzenecarboximidamide.
What is the SMILES notation for 4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N'-(pyridin-3-ylmethylamino)benzenecarboximidamide?
The canonical SMILES for 4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N'-(pyridin-3-ylmethylamino)benzenecarboximidamide is N/C(=N\NCc1cccnc1)c1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1.
What is the InChIKey of 4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N'-(pyridin-3-ylmethylamino)benzenecarboximidamide?
The InChIKey is MZVJRWPJWNVMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N11O/c24-19(32-28-14-16-3-1-10-26-13-16)17-7-5-15(6-8-17)9-11-27-22-30-21(25)34-23(31-22)29-20(33-34)18-4-2-12-35-18/h1-8,10,12-13,28H,9,11,14H2,(H2,24,32)(H3,25,27,29,30,31,33).
What are the key properties of 4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N'-(pyridin-3-ylmethylamino)benzenecarboximidamide?
4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N'-(pyridin-3-ylmethylamino)benzenecarboximidamide has a molecular weight of 469.51 g/mol, XLogP of 1.82, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N'-(pyridin-3-ylmethylamino)benzenecarboximidamide is sourced from PubChem (CID 153381345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).