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

C23H27N9O2 — CID 153381356

IUPAC4-[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
SMILESNc1nc(NCCc2ccc(C(=O)NCCN3CCCC3)cc2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C23H27N9O2/c24-21-28-22(29-23-27-19(30-32(21)23)18-4-3-15-34-18)26-10-9-16-5-7-17(8-6-16)20(33)25-11-14-31-12-1-2-13-31/h3-8,15H,1-2,9-14H2,(H,25,33)(H3,24,26,27,28,29,30)
InChIKeyKZBFTJTZWVGTEV-UHFFFAOYSA-N
MW461.53 g/mol
LogP1.84
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-(2-pyrrolidin-1-ylethyl)benzamide

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 (PubChem CID 153381356) has the molecular formula C23H27N9O2 and a molecular weight of 461.53 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-(2-pyrrolidin-1-ylethyl)benzamide.

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-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID153381356
Molecular FormulaC23H27N9O2
Molecular Weight461.53 g/mol
Exact Mass461.23
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-(2-pyrrolidin-1-ylethyl)benzamide
SMILESNc1nc(NCCc2ccc(C(=O)NCCN3CCCC3)cc2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C23H27N9O2/c24-21-28-22(29-23-27-19(30-32(21)23)18-4-3-15-34-18)26-10-9-16-5-7-17(8-6-16)20(33)25-11-14-31-12-1-2-13-31/h3-8,15H,1-2,9-14H2,(H,25,33)(H3,24,26,27,28,29,30)
InChIKeyKZBFTJTZWVGTEV-UHFFFAOYSA-N
XLogP1.84
TPSA139.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

1-[4-(2-aminoethyl)phenyl]-4-(azetidin-1-yl)butan-1-one;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-(azetidin-1-yl)ethyl]benzamide;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 159128901
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]phenyl] 2,2-dimethylpropanoate
CID 15730022
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]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide
CID 146467833
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
5-N-(2-aminoethyl)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 51051139
3-[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-fluorophenyl]propanoic acid
CID 146468490
2-(furan-2-yl)-5-N-propyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 15729947
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
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]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide
CID 146468002
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
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

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-(2-pyrrolidin-1-ylethyl)benzamide?
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-(2-pyrrolidin-1-ylethyl)benzamide (CID 153381356) 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-(2-pyrrolidin-1-ylethyl)benzamide.
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-(2-pyrrolidin-1-ylethyl)benzamide?
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-(2-pyrrolidin-1-ylethyl)benzamide is Nc1nc(NCCc2ccc(C(=O)NCCN3CCCC3)cc2)nc2nc(-c3ccco3)nn12.
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-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is KZBFTJTZWVGTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9O2/c24-21-28-22(29-23-27-19(30-32(21)23)18-4-3-15-34-18)26-10-9-16-5-7-17(8-6-16)20(33)25-11-14-31-12-1-2-13-31/h3-8,15H,1-2,9-14H2,(H,25,33)(H3,24,26,27,28,29,30).
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-(2-pyrrolidin-1-ylethyl)benzamide?
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 has a molecular weight of 461.53 g/mol, XLogP of 1.84, 9 rotatable bonds, 3 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]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 153381356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).