2-(N-[(E)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]anilino)ethyl azetidine-1-carboxylate

C21H21N5O3 — CID 25253393

IUPAC2-(N-[(E)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]anilino)ethyl azetidine-1-carboxylate
SMILESO=C(OCCN(C(=O)/C=C/c1[nH]nc2ncccc12)c1ccccc1)N1CCC1
InChIInChI=1S/C21H21N5O3/c27-19(10-9-18-17-8-4-11-22-20(17)24-23-18)26(16-6-2-1-3-7-16)14-15-29-21(28)25-12-5-13-25/h1-4,6-11H,5,12-15H2,(H,22,23,24)/b10-9+
InChIKeySJCFJBHFHHBPMS-MDZDMXLPSA-N
MW391.43 g/mol
LogP2.85
Rot. Bonds6

About 2-(N-[(E)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]anilino)ethyl azetidine-1-carboxylate

2-(N-[(E)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]anilino)ethyl azetidine-1-carboxylate (PubChem CID 25253393) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-(N-[(E)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]anilino)ethyl azetidine-1-carboxylate.

Molecular Properties

Compound Name2-(N-[(E)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]anilino)ethyl azetidine-1-carboxylate
PubChem CID25253393
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name2-(N-[(E)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]anilino)ethyl azetidine-1-carboxylate
SMILESO=C(OCCN(C(=O)/C=C/c1[nH]nc2ncccc12)c1ccccc1)N1CCC1
InChIInChI=1S/C21H21N5O3/c27-19(10-9-18-17-8-4-11-22-20(17)24-23-18)26(16-6-2-1-3-7-16)14-15-29-21(28)25-12-5-13-25/h1-4,6-11H,5,12-15H2,(H,22,23,24)/b10-9+
InChIKeySJCFJBHFHHBPMS-MDZDMXLPSA-N
XLogP2.85
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N-[(E)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]anilino)ethyl azetidine-1-carboxylate?
The IUPAC name of 2-(N-[(E)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]anilino)ethyl azetidine-1-carboxylate (CID 25253393) is 2-(N-[(E)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]anilino)ethyl azetidine-1-carboxylate.
What is the SMILES notation for 2-(N-[(E)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]anilino)ethyl azetidine-1-carboxylate?
The canonical SMILES for 2-(N-[(E)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]anilino)ethyl azetidine-1-carboxylate is O=C(OCCN(C(=O)/C=C/c1[nH]nc2ncccc12)c1ccccc1)N1CCC1.
What is the InChIKey of 2-(N-[(E)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]anilino)ethyl azetidine-1-carboxylate?
The InChIKey is SJCFJBHFHHBPMS-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H21N5O3/c27-19(10-9-18-17-8-4-11-22-20(17)24-23-18)26(16-6-2-1-3-7-16)14-15-29-21(28)25-12-5-13-25/h1-4,6-11H,5,12-15H2,(H,22,23,24)/b10-9+.
What are the key properties of 2-(N-[(E)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]anilino)ethyl azetidine-1-carboxylate?
2-(N-[(E)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]anilino)ethyl azetidine-1-carboxylate has a molecular weight of 391.43 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[(E)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]anilino)ethyl azetidine-1-carboxylate is sourced from PubChem (CID 25253393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).