3-[4-amino-1-[[8-methyl-2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C27H27FN8O — CID 45279138

IUPAC3-[4-amino-1-[[8-methyl-2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)c(N3CCN(C)CC3)nc12
InChIInChI=1S/C27H27FN8O/c1-16-4-3-5-17-10-19(26(32-23(16)17)35-8-6-34(2)7-9-35)14-36-27-22(25(29)30-15-31-27)24(33-36)18-11-20(28)13-21(37)12-18/h3-5,10-13,15,37H,6-9,14H2,1-2H3,(H2,29,30,31)
InChIKeyLLWXCFUVSKIEPB-UHFFFAOYSA-N
MW498.57 g/mol
LogP3.58
Rot. Bonds4

About 3-[4-amino-1-[[8-methyl-2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

3-[4-amino-1-[[8-methyl-2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 45279138) has the molecular formula C27H27FN8O and a molecular weight of 498.57 g/mol. Its IUPAC name is 3-[4-amino-1-[[8-methyl-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-[[8-methyl-2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID45279138
Molecular FormulaC27H27FN8O
Molecular Weight498.57 g/mol
Exact Mass498.23
IUPAC Name3-[4-amino-1-[[8-methyl-2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)c(N3CCN(C)CC3)nc12
InChIInChI=1S/C27H27FN8O/c1-16-4-3-5-17-10-19(26(32-23(16)17)35-8-6-34(2)7-9-35)14-36-27-22(25(29)30-15-31-27)24(33-36)18-11-20(28)13-21(37)12-18/h3-5,10-13,15,37H,6-9,14H2,1-2H3,(H2,29,30,31)
InChIKeyLLWXCFUVSKIEPB-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
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-[[8-methyl-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-[[8-methyl-2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 45279138) is 3-[4-amino-1-[[8-methyl-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-[[8-methyl-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-[[8-methyl-2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is Cc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)c(N3CCN(C)CC3)nc12.
What is the InChIKey of 3-[4-amino-1-[[8-methyl-2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is LLWXCFUVSKIEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN8O/c1-16-4-3-5-17-10-19(26(32-23(16)17)35-8-6-34(2)7-9-35)14-36-27-22(25(29)30-15-31-27)24(33-36)18-11-20(28)13-21(37)12-18/h3-5,10-13,15,37H,6-9,14H2,1-2H3,(H2,29,30,31).
What are the key properties of 3-[4-amino-1-[[8-methyl-2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[[8-methyl-2-(4-methylpiperazin-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 3.58, 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-[[8-methyl-2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 45279138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).