2-[8-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-(1,2-oxazol-4-yl)acetamide

C21H17N7O3 — CID 167472955

IUPAC2-[8-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-(1,2-oxazol-4-yl)acetamide
SMILESCn1ncc2cc(Nc3cccc4ccn(CC(=O)Nc5cnoc5)c(=O)c34)cnc21
InChIInChI=1S/C21H17N7O3/c1-27-20-14(8-23-27)7-15(9-22-20)25-17-4-2-3-13-5-6-28(21(30)19(13)17)11-18(29)26-16-10-24-31-12-16/h2-10,12,25H,11H2,1H3,(H,26,29)
InChIKeyHIAAVCSIKXALBT-UHFFFAOYSA-N
MW415.41 g/mol
LogP2.65
Rot. Bonds5

About 2-[8-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-(1,2-oxazol-4-yl)acetamide

2-[8-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-(1,2-oxazol-4-yl)acetamide (PubChem CID 167472955) has the molecular formula C21H17N7O3 and a molecular weight of 415.41 g/mol. Its IUPAC name is 2-[8-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-(1,2-oxazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[8-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-(1,2-oxazol-4-yl)acetamide
PubChem CID167472955
Molecular FormulaC21H17N7O3
Molecular Weight415.41 g/mol
Exact Mass415.14
IUPAC Name2-[8-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-(1,2-oxazol-4-yl)acetamide
SMILESCn1ncc2cc(Nc3cccc4ccn(CC(=O)Nc5cnoc5)c(=O)c34)cnc21
InChIInChI=1S/C21H17N7O3/c1-27-20-14(8-23-27)7-15(9-22-20)25-17-4-2-3-13-5-6-28(21(30)19(13)17)11-18(29)26-16-10-24-31-12-16/h2-10,12,25H,11H2,1H3,(H,26,29)
InChIKeyHIAAVCSIKXALBT-UHFFFAOYSA-N
XLogP2.65
TPSA119.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

ethane;2-[8-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide
CID 167473063
2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-(1-methylpyrazol-4-yl)acetamide
CID 167473060
N-[3-(2-aminopropan-2-yl)phenyl]-2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetamide
CID 167472881
2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetic acid
CID 167472846
ethane;methyl 5-[[2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetyl]amino]pyridine-3-carboxylate
CID 167472944
(E)-2-methoxybut-2-ene;N-(5-methoxy-3-pyridinyl)-2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetamide
CID 167472918
2-[8-[[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]amino]-1-oxoisoquinolin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
CID 167472852
8-[(7-fluoro-1-methylindazol-5-yl)amino]-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoquinolin-1-one
CID 167472995
fluoromethane;8-[(1-methylindazol-5-yl)amino]-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoquinolin-1-one
CID 167472844
2-[2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one
CID 167472825
2-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one
CID 167472985
3-[2-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide
CID 68756493

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-(1,2-oxazol-4-yl)acetamide?
The IUPAC name of 2-[8-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-(1,2-oxazol-4-yl)acetamide (CID 167472955) is 2-[8-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-(1,2-oxazol-4-yl)acetamide.
What is the SMILES notation for 2-[8-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-(1,2-oxazol-4-yl)acetamide?
The canonical SMILES for 2-[8-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-(1,2-oxazol-4-yl)acetamide is Cn1ncc2cc(Nc3cccc4ccn(CC(=O)Nc5cnoc5)c(=O)c34)cnc21.
What is the InChIKey of 2-[8-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-(1,2-oxazol-4-yl)acetamide?
The InChIKey is HIAAVCSIKXALBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O3/c1-27-20-14(8-23-27)7-15(9-22-20)25-17-4-2-3-13-5-6-28(21(30)19(13)17)11-18(29)26-16-10-24-31-12-16/h2-10,12,25H,11H2,1H3,(H,26,29).
What are the key properties of 2-[8-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-(1,2-oxazol-4-yl)acetamide?
2-[8-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-(1,2-oxazol-4-yl)acetamide has a molecular weight of 415.41 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-(1,2-oxazol-4-yl)acetamide is sourced from PubChem (CID 167472955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).