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

C26H24FN7O — CID 58515009

IUPAC3-[4-amino-1-[[2-(pyrrolidin-1-ylmethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESNc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1CN1CCCC1
InChIInChI=1S/C26H24FN7O/c27-19-10-17(11-20(35)12-19)24-23-25(28)29-15-30-26(23)34(32-24)13-18-9-16-5-1-2-6-21(16)31-22(18)14-33-7-3-4-8-33/h1-2,5-6,9-12,15,35H,3-4,7-8,13-14H2,(H2,28,29,30)
InChIKeyHZICRZCMKPARRT-UHFFFAOYSA-N
MW469.52 g/mol
LogP4.11
Rot. Bonds5

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

3-[4-amino-1-[[2-(pyrrolidin-1-ylmethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 58515009) has the molecular formula C26H24FN7O and a molecular weight of 469.52 g/mol. Its IUPAC name is 3-[4-amino-1-[[2-(pyrrolidin-1-ylmethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[[2-(pyrrolidin-1-ylmethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID58515009
Molecular FormulaC26H24FN7O
Molecular Weight469.52 g/mol
Exact Mass469.20
IUPAC Name3-[4-amino-1-[[2-(pyrrolidin-1-ylmethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESNc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1CN1CCCC1
InChIInChI=1S/C26H24FN7O/c27-19-10-17(11-20(35)12-19)24-23-25(28)29-15-30-26(23)34(32-24)13-18-9-16-5-1-2-6-21(16)31-22(18)14-33-7-3-4-8-33/h1-2,5-6,9-12,15,35H,3-4,7-8,13-14H2,(H2,28,29,30)
InChIKeyHZICRZCMKPARRT-UHFFFAOYSA-N
XLogP4.11
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[[2-(pyrrolidin-1-ylmethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[[2-(pyrrolidin-1-ylmethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 58515009) is 3-[4-amino-1-[[2-(pyrrolidin-1-ylmethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-1-[[2-(pyrrolidin-1-ylmethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[[2-(pyrrolidin-1-ylmethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1CN1CCCC1.
What is the InChIKey of 3-[4-amino-1-[[2-(pyrrolidin-1-ylmethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is HZICRZCMKPARRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O/c27-19-10-17(11-20(35)12-19)24-23-25(28)29-15-30-26(23)34(32-24)13-18-9-16-5-1-2-6-21(16)31-22(18)14-33-7-3-4-8-33/h1-2,5-6,9-12,15,35H,3-4,7-8,13-14H2,(H2,28,29,30).
What are the key properties of 3-[4-amino-1-[[2-(pyrrolidin-1-ylmethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[[2-(pyrrolidin-1-ylmethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 469.52 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[[2-(pyrrolidin-1-ylmethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 58515009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).