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

C22H21FN6O — CID 134191770

IUPAC(4-fluoro-4-methylpiperidin-1-yl)-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone
SMILESCC1(F)CCN(C(=O)c2nccc3cc(Nc4[nH]nc5ncccc45)ccc23)CC1
InChIInChI=1S/C22H21FN6O/c1-22(23)7-11-29(12-8-22)21(30)18-16-5-4-15(13-14(16)6-10-24-18)26-20-17-3-2-9-25-19(17)27-28-20/h2-6,9-10,13H,7-8,11-12H2,1H3,(H2,25,26,27,28)
InChIKeyAFDYQCXSULEHMU-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.21
Rot. Bonds3

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

(4-fluoro-4-methylpiperidin-1-yl)-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone (PubChem CID 134191770) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is (4-fluoro-4-methylpiperidin-1-yl)-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-4-methylpiperidin-1-yl)-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone
PubChem CID134191770
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Name(4-fluoro-4-methylpiperidin-1-yl)-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone
SMILESCC1(F)CCN(C(=O)c2nccc3cc(Nc4[nH]nc5ncccc45)ccc23)CC1
InChIInChI=1S/C22H21FN6O/c1-22(23)7-11-29(12-8-22)21(30)18-16-5-4-15(13-14(16)6-10-24-18)26-20-17-3-2-9-25-19(17)27-28-20/h2-6,9-10,13H,7-8,11-12H2,1H3,(H2,25,26,27,28)
InChIKeyAFDYQCXSULEHMU-UHFFFAOYSA-N
XLogP4.21
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-4-methylpiperidin-1-yl)-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone?
The IUPAC name of (4-fluoro-4-methylpiperidin-1-yl)-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone (CID 134191770) is (4-fluoro-4-methylpiperidin-1-yl)-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone.
What is the SMILES notation for (4-fluoro-4-methylpiperidin-1-yl)-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone?
The canonical SMILES for (4-fluoro-4-methylpiperidin-1-yl)-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone is CC1(F)CCN(C(=O)c2nccc3cc(Nc4[nH]nc5ncccc45)ccc23)CC1.
What is the InChIKey of (4-fluoro-4-methylpiperidin-1-yl)-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone?
The InChIKey is AFDYQCXSULEHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O/c1-22(23)7-11-29(12-8-22)21(30)18-16-5-4-15(13-14(16)6-10-24-18)26-20-17-3-2-9-25-19(17)27-28-20/h2-6,9-10,13H,7-8,11-12H2,1H3,(H2,25,26,27,28).
What are the key properties of (4-fluoro-4-methylpiperidin-1-yl)-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone?
(4-fluoro-4-methylpiperidin-1-yl)-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone has a molecular weight of 404.45 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-4-methylpiperidin-1-yl)-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone is sourced from PubChem (CID 134191770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).