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

C26H24FN7O — CID 45279136

IUPAC3-[4-amino-1-[(8-methyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)c(N3CCCC3)nc12
InChIInChI=1S/C26H24FN7O/c1-15-5-4-6-16-9-18(25(31-22(15)16)33-7-2-3-8-33)13-34-26-21(24(28)29-14-30-26)23(32-34)17-10-19(27)12-20(35)11-17/h4-6,9-12,14,35H,2-3,7-8,13H2,1H3,(H2,28,29,30)
InChIKeyGHFQZLFQSNSHLT-UHFFFAOYSA-N
MW469.52 g/mol
LogP4.43
Rot. Bonds4

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

3-[4-amino-1-[(8-methyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 45279136) has the molecular formula C26H24FN7O and a molecular weight of 469.52 g/mol. Its IUPAC name is 3-[4-amino-1-[(8-methyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[(8-methyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID45279136
Molecular FormulaC26H24FN7O
Molecular Weight469.52 g/mol
Exact Mass469.20
IUPAC Name3-[4-amino-1-[(8-methyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)c(N3CCCC3)nc12
InChIInChI=1S/C26H24FN7O/c1-15-5-4-6-16-9-18(25(31-22(15)16)33-7-2-3-8-33)13-34-26-21(24(28)29-14-30-26)23(32-34)17-10-19(27)12-20(35)11-17/h4-6,9-12,14,35H,2-3,7-8,13H2,1H3,(H2,28,29,30)
InChIKeyGHFQZLFQSNSHLT-UHFFFAOYSA-N
XLogP4.43
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.43
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-[(8-methyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[(8-methyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 45279136) is 3-[4-amino-1-[(8-methyl-2-pyrrolidin-1-ylquinolin-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-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[(8-methyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is Cc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)c(N3CCCC3)nc12.
What is the InChIKey of 3-[4-amino-1-[(8-methyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is GHFQZLFQSNSHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O/c1-15-5-4-6-16-9-18(25(31-22(15)16)33-7-2-3-8-33)13-34-26-21(24(28)29-14-30-26)23(32-34)17-10-19(27)12-20(35)11-17/h4-6,9-12,14,35H,2-3,7-8,13H2,1H3,(H2,28,29,30).
What are the key properties of 3-[4-amino-1-[(8-methyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[(8-methyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 469.52 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[(8-methyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 45279136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).