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

C27H27FN8O — CID 58515171

IUPAC3-[4-amino-1-[1-[2-(4-methylpiperazin-1-yl)quinolin-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCC(c1cc2ccccc2nc1N1CCN(C)CC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C27H27FN8O/c1-16(21-13-17-5-3-4-6-22(17)32-26(21)35-9-7-34(2)8-10-35)36-27-23(25(29)30-15-31-27)24(33-36)18-11-19(28)14-20(37)12-18/h3-6,11-16,37H,7-10H2,1-2H3,(H2,29,30,31)
InChIKeyQHLAISNZUNBDAS-UHFFFAOYSA-N
MW498.57 g/mol
LogP3.83
Rot. Bonds4

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

3-[4-amino-1-[1-[2-(4-methylpiperazin-1-yl)quinolin-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 58515171) has the molecular formula C27H27FN8O and a molecular weight of 498.57 g/mol. Its IUPAC name is 3-[4-amino-1-[1-[2-(4-methylpiperazin-1-yl)quinolin-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[1-[2-(4-methylpiperazin-1-yl)quinolin-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID58515171
Molecular FormulaC27H27FN8O
Molecular Weight498.57 g/mol
Exact Mass498.23
IUPAC Name3-[4-amino-1-[1-[2-(4-methylpiperazin-1-yl)quinolin-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCC(c1cc2ccccc2nc1N1CCN(C)CC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C27H27FN8O/c1-16(21-13-17-5-3-4-6-22(17)32-26(21)35-9-7-34(2)8-10-35)36-27-23(25(29)30-15-31-27)24(33-36)18-11-19(28)14-20(37)12-18/h3-6,11-16,37H,7-10H2,1-2H3,(H2,29,30,31)
InChIKeyQHLAISNZUNBDAS-UHFFFAOYSA-N
XLogP3.83
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.83
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-[1-[2-(4-methylpiperazin-1-yl)quinolin-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[1-[2-(4-methylpiperazin-1-yl)quinolin-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 58515171) is 3-[4-amino-1-[1-[2-(4-methylpiperazin-1-yl)quinolin-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-1-[1-[2-(4-methylpiperazin-1-yl)quinolin-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[1-[2-(4-methylpiperazin-1-yl)quinolin-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is CC(c1cc2ccccc2nc1N1CCN(C)CC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[4-amino-1-[1-[2-(4-methylpiperazin-1-yl)quinolin-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is QHLAISNZUNBDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN8O/c1-16(21-13-17-5-3-4-6-22(17)32-26(21)35-9-7-34(2)8-10-35)36-27-23(25(29)30-15-31-27)24(33-36)18-11-19(28)14-20(37)12-18/h3-6,11-16,37H,7-10H2,1-2H3,(H2,29,30,31).
What are the key properties of 3-[4-amino-1-[1-[2-(4-methylpiperazin-1-yl)quinolin-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[1-[2-(4-methylpiperazin-1-yl)quinolin-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 498.57 g/mol, XLogP of 3.83, 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-[1-[2-(4-methylpiperazin-1-yl)quinolin-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 58515171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).