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

C27H27FN8O — CID 58515178

IUPAC3-[4-amino-1-[[2-(4-ethylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCCN1CCN(c2nc3ccccc3cc2Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C27H27FN8O/c1-2-34-7-9-35(10-8-34)26-19(11-17-5-3-4-6-22(17)32-26)15-36-27-23(25(29)30-16-31-27)24(33-36)18-12-20(28)14-21(37)13-18/h3-6,11-14,16,37H,2,7-10,15H2,1H3,(H2,29,30,31)
InChIKeyNIKPHVZOEIFTDE-UHFFFAOYSA-N
MW498.57 g/mol
LogP3.66
Rot. Bonds5

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

3-[4-amino-1-[[2-(4-ethylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 58515178) has the molecular formula C27H27FN8O and a molecular weight of 498.57 g/mol. Its IUPAC name is 3-[4-amino-1-[[2-(4-ethylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[[2-(4-ethylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID58515178
Molecular FormulaC27H27FN8O
Molecular Weight498.57 g/mol
Exact Mass498.23
IUPAC Name3-[4-amino-1-[[2-(4-ethylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCCN1CCN(c2nc3ccccc3cc2Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C27H27FN8O/c1-2-34-7-9-35(10-8-34)26-19(11-17-5-3-4-6-22(17)32-26)15-36-27-23(25(29)30-16-31-27)24(33-36)18-12-20(28)14-21(37)13-18/h3-6,11-14,16,37H,2,7-10,15H2,1H3,(H2,29,30,31)
InChIKeyNIKPHVZOEIFTDE-UHFFFAOYSA-N
XLogP3.66
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-amino-1-[[2-(4-ethylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol 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 3-[4-amino-1-[[2-(4-ethylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[[2-(4-ethylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 58515178) is 3-[4-amino-1-[[2-(4-ethylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-1-[[2-(4-ethylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[[2-(4-ethylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is CCN1CCN(c2nc3ccccc3cc2Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)CC1.
What is the InChIKey of 3-[4-amino-1-[[2-(4-ethylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is NIKPHVZOEIFTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN8O/c1-2-34-7-9-35(10-8-34)26-19(11-17-5-3-4-6-22(17)32-26)15-36-27-23(25(29)30-16-31-27)24(33-36)18-12-20(28)14-21(37)13-18/h3-6,11-14,16,37H,2,7-10,15H2,1H3,(H2,29,30,31).
What are the key properties of 3-[4-amino-1-[[2-(4-ethylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[[2-(4-ethylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 498.57 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[[2-(4-ethylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 58515178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).