3-[4-amino-1-[[2-(2-morpholin-4-ylethylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C27H27FN8O2 — CID 90296761

IUPAC3-[4-amino-1-[[2-(2-morpholin-4-ylethylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESNc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1NCCN1CCOCC1
InChIInChI=1S/C27H27FN8O2/c28-20-12-18(13-21(37)14-20)24-23-25(29)31-16-32-27(23)36(34-24)15-19-11-17-3-1-2-4-22(17)33-26(19)30-5-6-35-7-9-38-10-8-35/h1-4,11-14,16,37H,5-10,15H2,(H,30,33)(H2,29,31,32)
InChIKeyWBWJPPDJPUMCIB-UHFFFAOYSA-N
MW514.57 g/mol
LogP3.26
Rot. Bonds7

About 3-[4-amino-1-[[2-(2-morpholin-4-ylethylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

3-[4-amino-1-[[2-(2-morpholin-4-ylethylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 90296761) has the molecular formula C27H27FN8O2 and a molecular weight of 514.57 g/mol. Its IUPAC name is 3-[4-amino-1-[[2-(2-morpholin-4-ylethylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[[2-(2-morpholin-4-ylethylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID90296761
Molecular FormulaC27H27FN8O2
Molecular Weight514.57 g/mol
Exact Mass514.22
IUPAC Name3-[4-amino-1-[[2-(2-morpholin-4-ylethylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESNc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1NCCN1CCOCC1
InChIInChI=1S/C27H27FN8O2/c28-20-12-18(13-21(37)14-20)24-23-25(29)31-16-32-27(23)36(34-24)15-19-11-17-3-1-2-4-22(17)33-26(19)30-5-6-35-7-9-38-10-8-35/h1-4,11-14,16,37H,5-10,15H2,(H,30,33)(H2,29,31,32)
InChIKeyWBWJPPDJPUMCIB-UHFFFAOYSA-N
XLogP3.26
TPSA127.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[[2-(2-morpholin-4-ylethylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[[2-(2-morpholin-4-ylethylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 90296761) is 3-[4-amino-1-[[2-(2-morpholin-4-ylethylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-1-[[2-(2-morpholin-4-ylethylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[[2-(2-morpholin-4-ylethylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1NCCN1CCOCC1.
What is the InChIKey of 3-[4-amino-1-[[2-(2-morpholin-4-ylethylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is WBWJPPDJPUMCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN8O2/c28-20-12-18(13-21(37)14-20)24-23-25(29)31-16-32-27(23)36(34-24)15-19-11-17-3-1-2-4-22(17)33-26(19)30-5-6-35-7-9-38-10-8-35/h1-4,11-14,16,37H,5-10,15H2,(H,30,33)(H2,29,31,32).
What are the key properties of 3-[4-amino-1-[[2-(2-morpholin-4-ylethylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[[2-(2-morpholin-4-ylethylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 514.57 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[[2-(2-morpholin-4-ylethylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 90296761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).