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

C26H25FN8O — CID 58515020

IUPAC3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCN1CCN(c2nc3ccccc3cc2Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C26H25FN8O/c1-33-6-8-34(9-7-33)25-18(10-16-4-2-3-5-21(16)31-25)14-35-26-22(24(28)29-15-30-26)23(32-35)17-11-19(27)13-20(36)12-17/h2-5,10-13,15,36H,6-9,14H2,1H3,(H2,28,29,30)
InChIKeyJVMKLSREJRQYKT-UHFFFAOYSA-N
MW484.54 g/mol
LogP3.27
Rot. Bonds4

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

3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 58515020) has the molecular formula C26H25FN8O and a molecular weight of 484.54 g/mol. Its IUPAC name is 3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID58515020
Molecular FormulaC26H25FN8O
Molecular Weight484.54 g/mol
Exact Mass484.21
IUPAC Name3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCN1CCN(c2nc3ccccc3cc2Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C26H25FN8O/c1-33-6-8-34(9-7-33)25-18(10-16-4-2-3-5-21(16)31-25)14-35-26-22(24(28)29-15-30-26)23(32-35)17-11-19(27)13-20(36)12-17/h2-5,10-13,15,36H,6-9,14H2,1H3,(H2,28,29,30)
InChIKeyJVMKLSREJRQYKT-UHFFFAOYSA-N
XLogP3.27
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[[2-(4-methylpiperazin-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-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 58515020) is 3-[4-amino-1-[[2-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is CN1CCN(c2nc3ccccc3cc2Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)CC1.
What is the InChIKey of 3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is JVMKLSREJRQYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN8O/c1-33-6-8-34(9-7-33)25-18(10-16-4-2-3-5-21(16)31-25)14-35-26-22(24(28)29-15-30-26)23(32-35)17-11-19(27)13-20(36)12-17/h2-5,10-13,15,36H,6-9,14H2,1H3,(H2,28,29,30).
What are the key properties of 3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 484.54 g/mol, XLogP of 3.27, 4 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-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 58515020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).