[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate

C21H23N7O3 — CID 15730022

IUPAC[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1
InChIInChI=1S/C21H23N7O3/c1-21(2,3)17(29)31-14-8-6-13(7-9-14)10-11-23-19-25-18(22)28-20(26-19)24-16(27-28)15-5-4-12-30-15/h4-9,12H,10-11H2,1-3H3,(H3,22,23,24,25,26,27)
InChIKeyHVLMCAZXUDCKKW-UHFFFAOYSA-N
MW421.46 g/mol
LogP2.97
Rot. Bonds6

About [4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate

[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 15730022) has the molecular formula C21H23N7O3 and a molecular weight of 421.46 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]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate
PubChem CID15730022
Molecular FormulaC21H23N7O3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Name[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1
InChIInChI=1S/C21H23N7O3/c1-21(2,3)17(29)31-14-8-6-13(7-9-14)10-11-23-19-25-18(22)28-20(26-19)24-16(27-28)15-5-4-12-30-15/h4-9,12H,10-11H2,1-3H3,(H3,22,23,24,25,26,27)
InChIKeyHVLMCAZXUDCKKW-UHFFFAOYSA-N
XLogP2.97
TPSA133.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

5-N-[2-[4-[3-(diethylamino)propoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 153381494
5-N-[2-[4-(2-ethoxyethylamino)phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 153381515
2-(furan-2-yl)-5-N-propyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 15729947
2-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-1-(4-methyloxan-4-yl)ethanone
CID 160937916
4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 153381356
5-N-(2-aminoethyl)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 51051139
N-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-2-pyrrolidin-1-ylacetamide
CID 147098302
4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N'-[amino(propan-2-yl)amino]benzenecarboximidamide
CID 153381381
N'-[amino(cyanomethyl)amino]-4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]benzenecarboximidamide
CID 153381347
2-[4-(2-aminoethyl)anilino]ethanol;3-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]propan-1-ol;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 160886081
2-[4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanoic acid
CID 146468746
4-(2-aminoethyl)-N-(pyridin-2-ylmethyl)aniline;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;2-(furan-2-yl)-5-N-[2-[4-(pyridin-2-ylmethylamino)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 161149400

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]phenyl] 2,2-dimethylpropanoate?
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]phenyl] 2,2-dimethylpropanoate (CID 15730022) is [4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate.
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]phenyl] 2,2-dimethylpropanoate?
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]phenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc(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]phenyl] 2,2-dimethylpropanoate?
The InChIKey is HVLMCAZXUDCKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3/c1-21(2,3)17(29)31-14-8-6-13(7-9-14)10-11-23-19-25-18(22)28-20(26-19)24-16(27-28)15-5-4-12-30-15/h4-9,12H,10-11H2,1-3H3,(H3,22,23,24,25,26,27).
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]phenyl] 2,2-dimethylpropanoate?
[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 421.46 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 15730022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).