ethyl 4-[2-(aminomethyl)morpholin-4-yl]-3-(3-cyanophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxylate

C21H22N6O3 — CID 57400635

IUPACethyl 4-[2-(aminomethyl)morpholin-4-yl]-3-(3-cyanophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2n[nH]c(-c3cccc(C#N)c3)c2c1N1CCOC(CN)C1
InChIInChI=1S/C21H22N6O3/c1-2-29-21(28)16-11-24-20-17(19(16)27-6-7-30-15(10-23)12-27)18(25-26-20)14-5-3-4-13(8-14)9-22/h3-5,8,11,15H,2,6-7,10,12,23H2,1H3,(H,24,25,26)
InChIKeyXEAFNJRJCDEJPR-UHFFFAOYSA-N
MW406.45 g/mol
LogP1.84
Rot. Bonds5

About ethyl 4-[2-(aminomethyl)morpholin-4-yl]-3-(3-cyanophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 4-[2-(aminomethyl)morpholin-4-yl]-3-(3-cyanophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 57400635) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is ethyl 4-[2-(aminomethyl)morpholin-4-yl]-3-(3-cyanophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(aminomethyl)morpholin-4-yl]-3-(3-cyanophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID57400635
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Nameethyl 4-[2-(aminomethyl)morpholin-4-yl]-3-(3-cyanophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2n[nH]c(-c3cccc(C#N)c3)c2c1N1CCOC(CN)C1
InChIInChI=1S/C21H22N6O3/c1-2-29-21(28)16-11-24-20-17(19(16)27-6-7-30-15(10-23)12-27)18(25-26-20)14-5-3-4-13(8-14)9-22/h3-5,8,11,15H,2,6-7,10,12,23H2,1H3,(H,24,25,26)
InChIKeyXEAFNJRJCDEJPR-UHFFFAOYSA-N
XLogP1.84
TPSA130.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(aminomethyl)morpholin-4-yl]-3-(3-cyanophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[2-(aminomethyl)morpholin-4-yl]-3-(3-cyanophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxylate (CID 57400635) is ethyl 4-[2-(aminomethyl)morpholin-4-yl]-3-(3-cyanophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(aminomethyl)morpholin-4-yl]-3-(3-cyanophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(aminomethyl)morpholin-4-yl]-3-(3-cyanophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2n[nH]c(-c3cccc(C#N)c3)c2c1N1CCOC(CN)C1.
What is the InChIKey of ethyl 4-[2-(aminomethyl)morpholin-4-yl]-3-(3-cyanophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is XEAFNJRJCDEJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-2-29-21(28)16-11-24-20-17(19(16)27-6-7-30-15(10-23)12-27)18(25-26-20)14-5-3-4-13(8-14)9-22/h3-5,8,11,15H,2,6-7,10,12,23H2,1H3,(H,24,25,26).
What are the key properties of ethyl 4-[2-(aminomethyl)morpholin-4-yl]-3-(3-cyanophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-[2-(aminomethyl)morpholin-4-yl]-3-(3-cyanophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 406.45 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(aminomethyl)morpholin-4-yl]-3-(3-cyanophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 57400635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).