ethanimidoyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboximidate

C16H22N6O2 — CID 70343675

IUPACethanimidoyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboximidate
SMILES[H]/N=C(\O/C(C)=N/[H])c1cnc2c(cnn2CC)c1NC1CCOCC1
InChIInChI=1S/C16H22N6O2/c1-3-22-16-13(9-20-22)14(21-11-4-6-23-7-5-11)12(8-19-16)15(18)24-10(2)17/h8-9,11,17-18H,3-7H2,1-2H3,(H,19,21)/b17-10+,18-15-
InChIKeySTCYUJPJFLPHIT-JWEBSOCCSA-N
MW330.39 g/mol
LogP2.38
Rot. Bonds4

About ethanimidoyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboximidate

ethanimidoyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboximidate (PubChem CID 70343675) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is ethanimidoyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboximidate.

Molecular Properties

Compound Nameethanimidoyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboximidate
PubChem CID70343675
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Nameethanimidoyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboximidate
SMILES[H]/N=C(\O/C(C)=N/[H])c1cnc2c(cnn2CC)c1NC1CCOCC1
InChIInChI=1S/C16H22N6O2/c1-3-22-16-13(9-20-22)14(21-11-4-6-23-7-5-11)12(8-19-16)15(18)24-10(2)17/h8-9,11,17-18H,3-7H2,1-2H3,(H,19,21)/b17-10+,18-15-
InChIKeySTCYUJPJFLPHIT-JWEBSOCCSA-N
XLogP2.38
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethanimidoyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboximidate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethanimidoyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboximidate?
The IUPAC name of ethanimidoyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboximidate (CID 70343675) is ethanimidoyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboximidate.
What is the SMILES notation for ethanimidoyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboximidate?
The canonical SMILES for ethanimidoyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboximidate is [H]/N=C(\O/C(C)=N/[H])c1cnc2c(cnn2CC)c1NC1CCOCC1.
What is the InChIKey of ethanimidoyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboximidate?
The InChIKey is STCYUJPJFLPHIT-JWEBSOCCSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-3-22-16-13(9-20-22)14(21-11-4-6-23-7-5-11)12(8-19-16)15(18)24-10(2)17/h8-9,11,17-18H,3-7H2,1-2H3,(H,19,21)/b17-10+,18-15-.
What are the key properties of ethanimidoyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboximidate?
ethanimidoyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboximidate has a molecular weight of 330.39 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethanimidoyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboximidate is sourced from PubChem (CID 70343675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).