diethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-methylfuran-3,4-dicarboxylate

C22H20ClN5O5 — CID 108776169

IUPACdiethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-methylfuran-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(Nc2ncnc3c2cnn3-c2cccc(Cl)c2)c1C(=O)OCC
InChIInChI=1S/C22H20ClN5O5/c1-4-31-21(29)16-12(3)33-20(17(16)22(30)32-5-2)27-18-15-10-26-28(19(15)25-11-24-18)14-8-6-7-13(23)9-14/h6-11H,4-5H2,1-3H3,(H,24,25,27)
InChIKeyOBANUDSKLQZYRL-UHFFFAOYSA-N
MW469.89 g/mol
LogP4.47
Rot. Bonds7

About diethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-methylfuran-3,4-dicarboxylate

diethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-methylfuran-3,4-dicarboxylate (PubChem CID 108776169) has the molecular formula C22H20ClN5O5 and a molecular weight of 469.89 g/mol. Its IUPAC name is diethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-methylfuran-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-methylfuran-3,4-dicarboxylate
PubChem CID108776169
Molecular FormulaC22H20ClN5O5
Molecular Weight469.89 g/mol
Exact Mass469.12
IUPAC Namediethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-methylfuran-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(Nc2ncnc3c2cnn3-c2cccc(Cl)c2)c1C(=O)OCC
InChIInChI=1S/C22H20ClN5O5/c1-4-31-21(29)16-12(3)33-20(17(16)22(30)32-5-2)27-18-15-10-26-28(19(15)25-11-24-18)14-8-6-7-13(23)9-14/h6-11H,4-5H2,1-3H3,(H,24,25,27)
InChIKeyOBANUDSKLQZYRL-UHFFFAOYSA-N
XLogP4.47
TPSA121.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.89
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze diethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-methylfuran-3,4-dicarboxylate 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

ethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyridine-4-carboxylate
CID 108773589
1-(3-chlorophenyl)-N-(4-ethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017293
methyl 3-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-hydroxybenzoate
CID 108778450
1-(3-chlorophenyl)-N-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 17017215
1-(3-chlorophenyl)-N-(3,5-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 41476368
1-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol
CID 17017238
N'-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylbenzohydrazide
CID 17017695
4-[[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzamide
CID 108777718
N'-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide
CID 17017298
1-(3-chlorophenyl)-4-ethylsulfanylpyrazolo[5,4-d]pyrimidine
CID 7475893
N-[(3-chlorophenyl)methyl]-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 866423
1-(3-chlorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017275

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-methylfuran-3,4-dicarboxylate?
The IUPAC name of diethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-methylfuran-3,4-dicarboxylate (CID 108776169) is diethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-methylfuran-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-methylfuran-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-methylfuran-3,4-dicarboxylate is CCOC(=O)c1c(C)oc(Nc2ncnc3c2cnn3-c2cccc(Cl)c2)c1C(=O)OCC.
What is the InChIKey of diethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-methylfuran-3,4-dicarboxylate?
The InChIKey is OBANUDSKLQZYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O5/c1-4-31-21(29)16-12(3)33-20(17(16)22(30)32-5-2)27-18-15-10-26-28(19(15)25-11-24-18)14-8-6-7-13(23)9-14/h6-11H,4-5H2,1-3H3,(H,24,25,27).
What are the key properties of diethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-methylfuran-3,4-dicarboxylate?
diethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-methylfuran-3,4-dicarboxylate has a molecular weight of 469.89 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-methylfuran-3,4-dicarboxylate is sourced from PubChem (CID 108776169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).