methyl 4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-4-oxobutanoate

C17H20N8O4 — CID 51051035

IUPACmethyl 4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIInChI=1S/C17H20N8O4/c1-28-13(27)5-4-12(26)23-6-8-24(9-7-23)16-20-15(18)25-17(21-16)19-14(22-25)11-3-2-10-29-11/h2-3,10H,4-9H2,1H3,(H2,18,19,20,21,22)
InChIKeyNQDDUYJVXZFFQT-UHFFFAOYSA-N
MW400.40 g/mol
LogP-0.04
Rot. Bonds5

About methyl 4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-4-oxobutanoate

methyl 4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-4-oxobutanoate (PubChem CID 51051035) has the molecular formula C17H20N8O4 and a molecular weight of 400.40 g/mol. Its IUPAC name is methyl 4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-4-oxobutanoate
PubChem CID51051035
Molecular FormulaC17H20N8O4
Molecular Weight400.40 g/mol
Exact Mass400.16
IUPAC Namemethyl 4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIInChI=1S/C17H20N8O4/c1-28-13(27)5-4-12(26)23-6-8-24(9-7-23)16-20-15(18)25-17(21-16)19-14(22-25)11-3-2-10-29-11/h2-3,10H,4-9H2,1H3,(H2,18,19,20,21,22)
InChIKeyNQDDUYJVXZFFQT-UHFFFAOYSA-N
XLogP-0.04
TPSA144.98 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.40
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-4-oxobutanoate with MolForge

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Related Compounds

methyl 2-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]benzoate
CID 169210548
2-(furan-2-yl)-5-[4-[(2,4,6-trifluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;hydrochloride
CID 11408706
2-(furan-2-yl)-5-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 69432652
5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 11177363
[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-[2-(2-methoxyethoxy)ethyl]piperazin-1-yl]methanone
CID 171744737
2-(furan-2-yl)-5-[4-[(2,3,6-trifluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 11774744
[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-(4-ethyl-1,4-diazepan-1-yl)methanone
CID 174296292
[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]azetidin-2-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone
CID 171744767
5-(2-ethylpiperazin-1-yl)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 69432575
[8-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-1,2,3,4,6,7,9,9a-octahydropyrazino[1,2-a][1,3]azarsinin-3-yl]methanol
CID 173102707
5-[4-[(2,4-dichloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 11224613
(2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 174296040

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-4-oxobutanoate (CID 51051035) is methyl 4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1.
What is the InChIKey of methyl 4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-4-oxobutanoate?
The InChIKey is NQDDUYJVXZFFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8O4/c1-28-13(27)5-4-12(26)23-6-8-24(9-7-23)16-20-15(18)25-17(21-16)19-14(22-25)11-3-2-10-29-11/h2-3,10H,4-9H2,1H3,(H2,18,19,20,21,22).
What are the key properties of methyl 4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-4-oxobutanoate?
methyl 4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-4-oxobutanoate has a molecular weight of 400.40 g/mol, XLogP of -0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 51051035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).