2-[[1-(4-fluorophenyl)-6-(2-thiophen-2-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol

C19H19FN6OS — CID 45497493

IUPAC2-[[1-(4-fluorophenyl)-6-(2-thiophen-2-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol
SMILESOCCNc1nc(NCCc2cccs2)nc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C19H19FN6OS/c20-13-3-5-14(6-4-13)26-18-16(12-23-26)17(21-9-10-27)24-19(25-18)22-8-7-15-2-1-11-28-15/h1-6,11-12,27H,7-10H2,(H2,21,22,24,25)
InChIKeyVJQFKOLQXFHDRC-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.07
Rot. Bonds8

About 2-[[1-(4-fluorophenyl)-6-(2-thiophen-2-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol

2-[[1-(4-fluorophenyl)-6-(2-thiophen-2-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol (PubChem CID 45497493) has the molecular formula C19H19FN6OS and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)-6-(2-thiophen-2-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[1-(4-fluorophenyl)-6-(2-thiophen-2-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol
PubChem CID45497493
Molecular FormulaC19H19FN6OS
Molecular Weight398.47 g/mol
Exact Mass398.13
IUPAC Name2-[[1-(4-fluorophenyl)-6-(2-thiophen-2-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol
SMILESOCCNc1nc(NCCc2cccs2)nc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C19H19FN6OS/c20-13-3-5-14(6-4-13)26-18-16(12-23-26)17(21-9-10-27)24-19(25-18)22-8-7-15-2-1-11-28-15/h1-6,11-12,27H,7-10H2,(H2,21,22,24,25)
InChIKeyVJQFKOLQXFHDRC-UHFFFAOYSA-N
XLogP3.07
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[1-(4-fluorophenyl)-6-(2-thiophen-2-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluorophenyl)-6-(2-thiophen-2-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[1-(4-fluorophenyl)-6-(2-thiophen-2-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol (CID 45497493) is 2-[[1-(4-fluorophenyl)-6-(2-thiophen-2-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[1-(4-fluorophenyl)-6-(2-thiophen-2-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[1-(4-fluorophenyl)-6-(2-thiophen-2-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol is OCCNc1nc(NCCc2cccs2)nc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of 2-[[1-(4-fluorophenyl)-6-(2-thiophen-2-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol?
The InChIKey is VJQFKOLQXFHDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6OS/c20-13-3-5-14(6-4-13)26-18-16(12-23-26)17(21-9-10-27)24-19(25-18)22-8-7-15-2-1-11-28-15/h1-6,11-12,27H,7-10H2,(H2,21,22,24,25).
What are the key properties of 2-[[1-(4-fluorophenyl)-6-(2-thiophen-2-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol?
2-[[1-(4-fluorophenyl)-6-(2-thiophen-2-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol has a molecular weight of 398.47 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluorophenyl)-6-(2-thiophen-2-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 45497493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).