4-[[3-(5-fluoro-2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylsulfonylpiperidin-3-ol

C18H21FN6O4S — CID 72552921

IUPAC4-[[3-(5-fluoro-2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylsulfonylpiperidin-3-ol
SMILESCOc1ccc(F)cc1-c1[nH]nc2nc(NC3CCN(S(C)(=O)=O)CC3O)ncc12
InChIInChI=1S/C18H21FN6O4S/c1-29-15-4-3-10(19)7-11(15)16-12-8-20-18(22-17(12)24-23-16)21-13-5-6-25(9-14(13)26)30(2,27)28/h3-4,7-8,13-14,26H,5-6,9H2,1-2H3,(H2,20,21,22,23,24)
InChIKeyZBTYFGHTRRFUPS-UHFFFAOYSA-N
MW436.47 g/mol
LogP0.97
Rot. Bonds5

About 4-[[3-(5-fluoro-2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylsulfonylpiperidin-3-ol

4-[[3-(5-fluoro-2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylsulfonylpiperidin-3-ol (PubChem CID 72552921) has the molecular formula C18H21FN6O4S and a molecular weight of 436.47 g/mol. Its IUPAC name is 4-[[3-(5-fluoro-2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylsulfonylpiperidin-3-ol.

Molecular Properties

Compound Name4-[[3-(5-fluoro-2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylsulfonylpiperidin-3-ol
PubChem CID72552921
Molecular FormulaC18H21FN6O4S
Molecular Weight436.47 g/mol
Exact Mass436.13
IUPAC Name4-[[3-(5-fluoro-2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylsulfonylpiperidin-3-ol
SMILESCOc1ccc(F)cc1-c1[nH]nc2nc(NC3CCN(S(C)(=O)=O)CC3O)ncc12
InChIInChI=1S/C18H21FN6O4S/c1-29-15-4-3-10(19)7-11(15)16-12-8-20-18(22-17(12)24-23-16)21-13-5-6-25(9-14(13)26)30(2,27)28/h3-4,7-8,13-14,26H,5-6,9H2,1-2H3,(H2,20,21,22,23,24)
InChIKeyZBTYFGHTRRFUPS-UHFFFAOYSA-N
XLogP0.97
TPSA133.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[3-(5-fluoro-2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylsulfonylpiperidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(5-fluoro-2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The IUPAC name of 4-[[3-(5-fluoro-2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylsulfonylpiperidin-3-ol (CID 72552921) is 4-[[3-(5-fluoro-2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylsulfonylpiperidin-3-ol.
What is the SMILES notation for 4-[[3-(5-fluoro-2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The canonical SMILES for 4-[[3-(5-fluoro-2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylsulfonylpiperidin-3-ol is COc1ccc(F)cc1-c1[nH]nc2nc(NC3CCN(S(C)(=O)=O)CC3O)ncc12.
What is the InChIKey of 4-[[3-(5-fluoro-2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The InChIKey is ZBTYFGHTRRFUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O4S/c1-29-15-4-3-10(19)7-11(15)16-12-8-20-18(22-17(12)24-23-16)21-13-5-6-25(9-14(13)26)30(2,27)28/h3-4,7-8,13-14,26H,5-6,9H2,1-2H3,(H2,20,21,22,23,24).
What are the key properties of 4-[[3-(5-fluoro-2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylsulfonylpiperidin-3-ol?
4-[[3-(5-fluoro-2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylsulfonylpiperidin-3-ol has a molecular weight of 436.47 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(5-fluoro-2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylsulfonylpiperidin-3-ol is sourced from PubChem (CID 72552921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).