methyl 2-[4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate

C12H14N8O2 — CID 133438725

IUPACmethyl 2-[4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1ncc2c(NC(C)c3ncn[nH]3)ncnc21
InChIInChI=1S/C12H14N8O2/c1-7(10-14-6-16-19-10)18-11-8-3-17-20(4-9(21)22-2)12(8)15-5-13-11/h3,5-7H,4H2,1-2H3,(H,13,15,18)(H,14,16,19)
InChIKeyBEYXFEOFUKOABA-UHFFFAOYSA-N
MW302.30 g/mol
LogP0.29
Rot. Bonds5

About methyl 2-[4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate

methyl 2-[4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate (PubChem CID 133438725) has the molecular formula C12H14N8O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is methyl 2-[4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
PubChem CID133438725
Molecular FormulaC12H14N8O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Namemethyl 2-[4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1ncc2c(NC(C)c3ncn[nH]3)ncnc21
InChIInChI=1S/C12H14N8O2/c1-7(10-14-6-16-19-10)18-11-8-3-17-20(4-9(21)22-2)12(8)15-5-13-11/h3,5-7H,4H2,1-2H3,(H,13,15,18)(H,14,16,19)
InChIKeyBEYXFEOFUKOABA-UHFFFAOYSA-N
XLogP0.29
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[4-[(2,2-dimethyl-1-phenylpropyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 133349842
methyl 2-[4-[[(4-ethoxyphenyl)-phenylmethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 86964224
methyl 2-[4-[[(1S)-3-methyl-1-(2-propoxyphenyl)butyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 95785053
methyl 2-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 86777702
methyl 2-[4-(3-fluoro-5-methoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 133362703
methyl 2-[4-[(2-methylimidazo[1,2-a]pyridin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 56794809
methyl 2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 86964265
methyl 2-[4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 133387036
5-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one
CID 136817732
methyl 2-[4-[(2S)-2-(3-methylbutyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 96542169
1-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 103853822
methyl 2-[4-[(2-chloro-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 133308021

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate (CID 133438725) is methyl 2-[4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate is COC(=O)Cn1ncc2c(NC(C)c3ncn[nH]3)ncnc21.
What is the InChIKey of methyl 2-[4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The InChIKey is BEYXFEOFUKOABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N8O2/c1-7(10-14-6-16-19-10)18-11-8-3-17-20(4-9(21)22-2)12(8)15-5-13-11/h3,5-7H,4H2,1-2H3,(H,13,15,18)(H,14,16,19).
What are the key properties of methyl 2-[4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
methyl 2-[4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate has a molecular weight of 302.30 g/mol, XLogP of 0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate is sourced from PubChem (CID 133438725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).