2-(3-fluoro-3-methylcyclobutyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone

C22H20FN5O — CID 157057915

IUPAC2-(3-fluoro-3-methylcyclobutyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone
SMILESCC1(F)CC(CC(=O)c2nccc3cc(Nc4[nH]nc5ncccc45)ccc23)C1
InChIInChI=1S/C22H20FN5O/c1-22(23)11-13(12-22)9-18(29)19-16-5-4-15(10-14(16)6-8-24-19)26-21-17-3-2-7-25-20(17)27-28-21/h2-8,10,13H,9,11-12H2,1H3,(H2,25,26,27,28)
InChIKeyPSORNQSKZFYGQN-UHFFFAOYSA-N
MW389.43 g/mol
LogP4.96
Rot. Bonds5

About 2-(3-fluoro-3-methylcyclobutyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone

2-(3-fluoro-3-methylcyclobutyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone (PubChem CID 157057915) has the molecular formula C22H20FN5O and a molecular weight of 389.43 g/mol. Its IUPAC name is 2-(3-fluoro-3-methylcyclobutyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluoro-3-methylcyclobutyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone
PubChem CID157057915
Molecular FormulaC22H20FN5O
Molecular Weight389.43 g/mol
Exact Mass389.17
IUPAC Name2-(3-fluoro-3-methylcyclobutyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone
SMILESCC1(F)CC(CC(=O)c2nccc3cc(Nc4[nH]nc5ncccc45)ccc23)C1
InChIInChI=1S/C22H20FN5O/c1-22(23)11-13(12-22)9-18(29)19-16-5-4-15(10-14(16)6-8-24-19)26-21-17-3-2-7-25-20(17)27-28-21/h2-8,10,13H,9,11-12H2,1H3,(H2,25,26,27,28)
InChIKeyPSORNQSKZFYGQN-UHFFFAOYSA-N
XLogP4.96
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-3-methylcyclobutyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone?
The IUPAC name of 2-(3-fluoro-3-methylcyclobutyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone (CID 157057915) is 2-(3-fluoro-3-methylcyclobutyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone.
What is the SMILES notation for 2-(3-fluoro-3-methylcyclobutyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone?
The canonical SMILES for 2-(3-fluoro-3-methylcyclobutyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone is CC1(F)CC(CC(=O)c2nccc3cc(Nc4[nH]nc5ncccc45)ccc23)C1.
What is the InChIKey of 2-(3-fluoro-3-methylcyclobutyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone?
The InChIKey is PSORNQSKZFYGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O/c1-22(23)11-13(12-22)9-18(29)19-16-5-4-15(10-14(16)6-8-24-19)26-21-17-3-2-7-25-20(17)27-28-21/h2-8,10,13H,9,11-12H2,1H3,(H2,25,26,27,28).
What are the key properties of 2-(3-fluoro-3-methylcyclobutyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone?
2-(3-fluoro-3-methylcyclobutyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone has a molecular weight of 389.43 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-3-methylcyclobutyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone is sourced from PubChem (CID 157057915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).