ethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyridine-4-carboxylate

C19H15ClN6O2 — CID 108773589

IUPACethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(Nc2ncnc3c2cnn3-c2cccc(Cl)c2)c1
InChIInChI=1S/C19H15ClN6O2/c1-2-28-19(27)12-6-7-21-16(8-12)25-17-15-10-24-26(18(15)23-11-22-17)14-5-3-4-13(20)9-14/h3-11H,2H2,1H3,(H,21,22,23,25)
InChIKeyAQPCVOSVUOJTSP-UHFFFAOYSA-N
MW394.82 g/mol
LogP3.78
Rot. Bonds5

About ethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyridine-4-carboxylate

ethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyridine-4-carboxylate (PubChem CID 108773589) has the molecular formula C19H15ClN6O2 and a molecular weight of 394.82 g/mol. Its IUPAC name is ethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyridine-4-carboxylate
PubChem CID108773589
Molecular FormulaC19H15ClN6O2
Molecular Weight394.82 g/mol
Exact Mass394.09
IUPAC Nameethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(Nc2ncnc3c2cnn3-c2cccc(Cl)c2)c1
InChIInChI=1S/C19H15ClN6O2/c1-2-28-19(27)12-6-7-21-16(8-12)25-17-15-10-24-26(18(15)23-11-22-17)14-5-3-4-13(20)9-14/h3-11H,2H2,1H3,(H,21,22,23,25)
InChIKeyAQPCVOSVUOJTSP-UHFFFAOYSA-N
XLogP3.78
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.82
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

diethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-methylfuran-3,4-dicarboxylate
CID 108776169
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
ethyl 2-[(6-chloro-2-methylpyrimidin-4-yl)amino]pyridine-4-carboxylate
CID 108773601
1-(3-chlorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017275
1-(3-chlorophenyl)-4-ethylsulfanylpyrazolo[5,4-d]pyrimidine
CID 7475893

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyridine-4-carboxylate (CID 108773589) is ethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyridine-4-carboxylate is CCOC(=O)c1ccnc(Nc2ncnc3c2cnn3-c2cccc(Cl)c2)c1.
What is the InChIKey of ethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyridine-4-carboxylate?
The InChIKey is AQPCVOSVUOJTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN6O2/c1-2-28-19(27)12-6-7-21-16(8-12)25-17-15-10-24-26(18(15)23-11-22-17)14-5-3-4-13(20)9-14/h3-11H,2H2,1H3,(H,21,22,23,25).
What are the key properties of ethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyridine-4-carboxylate?
ethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyridine-4-carboxylate has a molecular weight of 394.82 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyridine-4-carboxylate is sourced from PubChem (CID 108773589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).