2-[5-[3-formyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide

C20H21N5O3 — CID 140660603

IUPAC2-[5-[3-formyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
SMILESCC(C(N)=O)c1cncc(-c2cnc3c(c2)c(C=O)nn3C2CCCCO2)c1
InChIInChI=1S/C20H21N5O3/c1-12(19(21)27)13-6-14(9-22-8-13)15-7-16-17(11-26)24-25(20(16)23-10-15)18-4-2-3-5-28-18/h6-12,18H,2-5H2,1H3,(H2,21,27)
InChIKeyTYJQHJLYGWQHIZ-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.59
Rot. Bonds5

About 2-[5-[3-formyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide

2-[5-[3-formyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide (PubChem CID 140660603) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[5-[3-formyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide.

Molecular Properties

Compound Name2-[5-[3-formyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
PubChem CID140660603
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name2-[5-[3-formyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
SMILESCC(C(N)=O)c1cncc(-c2cnc3c(c2)c(C=O)nn3C2CCCCO2)c1
InChIInChI=1S/C20H21N5O3/c1-12(19(21)27)13-6-14(9-22-8-13)15-7-16-17(11-26)24-25(20(16)23-10-15)18-4-2-3-5-28-18/h6-12,18H,2-5H2,1H3,(H2,21,27)
InChIKeyTYJQHJLYGWQHIZ-UHFFFAOYSA-N
XLogP2.59
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(2-methoxyethoxy)-1-(oxan-2-yl)indazole-3-carbaldehyde
CID 90461100
5-(3-hydroxyphenyl)-1-(oxan-2-yl)indazole-3-carbaldehyde
CID 137365980
3-ethyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-ol
CID 171465891
6-bromo-1-(oxan-2-yl)indazole-3-carbaldehyde
CID 86676267
5-[1-(3,5-dichloro-4-pyridinyl)propoxy]-1-(oxan-2-yl)indazole-3-carbaldehyde
CID 162373759
5-bromo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3-carbaldehyde;1,2-diiodo-2-methylpropane;3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1-(oxan-2-yl)-5-pyridin-3-ylpyrazolo[5,4-b]pyridine;5-(3-fluorophenyl)pyridine-3,4-diamine;2-iodo-2-methylpropane;1-(oxan-2-yl)-5-pyridin-3-ylpyrazolo[3,4-b]pyridine-3-carbaldehyde;pyridin-3-ylboronic acid;triiodide
CID 159190139
5-bromo-N-methoxy-N-methyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carboxamide
CID 58378019
tert-butyl N-[(2S)-2-[3-(cyclopropyloxymethyl)-4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropyl]-N-ethylcarbamate
CID 177341858
5-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine
CID 121228950
5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide
CID 131731838
1-(oxan-2-yl)-3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine
CID 171465867
3-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidine
CID 141132128

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-formyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide?
The IUPAC name of 2-[5-[3-formyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide (CID 140660603) is 2-[5-[3-formyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide.
What is the SMILES notation for 2-[5-[3-formyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide?
The canonical SMILES for 2-[5-[3-formyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide is CC(C(N)=O)c1cncc(-c2cnc3c(c2)c(C=O)nn3C2CCCCO2)c1.
What is the InChIKey of 2-[5-[3-formyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide?
The InChIKey is TYJQHJLYGWQHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-12(19(21)27)13-6-14(9-22-8-13)15-7-16-17(11-26)24-25(20(16)23-10-15)18-4-2-3-5-28-18/h6-12,18H,2-5H2,1H3,(H2,21,27).
What are the key properties of 2-[5-[3-formyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide?
2-[5-[3-formyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide has a molecular weight of 379.42 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-formyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide is sourced from PubChem (CID 140660603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).