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

C26H24FN7O2 — CID 58515084

IUPAC3-[4-amino-1-[(8-methyl-2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)c(N3CCOCC3)nc12
InChIInChI=1S/C26H24FN7O2/c1-15-3-2-4-16-9-18(25(31-22(15)16)33-5-7-36-8-6-33)13-34-26-21(24(28)29-14-30-26)23(32-34)17-10-19(27)12-20(35)11-17/h2-4,9-12,14,35H,5-8,13H2,1H3,(H2,28,29,30)
InChIKeyBFZGEILNOJLWHR-UHFFFAOYSA-N
MW485.52 g/mol
LogP3.66
Rot. Bonds4

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

3-[4-amino-1-[(8-methyl-2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 58515084) has the molecular formula C26H24FN7O2 and a molecular weight of 485.52 g/mol. Its IUPAC name is 3-[4-amino-1-[(8-methyl-2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[(8-methyl-2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID58515084
Molecular FormulaC26H24FN7O2
Molecular Weight485.52 g/mol
Exact Mass485.20
IUPAC Name3-[4-amino-1-[(8-methyl-2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)c(N3CCOCC3)nc12
InChIInChI=1S/C26H24FN7O2/c1-15-3-2-4-16-9-18(25(31-22(15)16)33-5-7-36-8-6-33)13-34-26-21(24(28)29-14-30-26)23(32-34)17-10-19(27)12-20(35)11-17/h2-4,9-12,14,35H,5-8,13H2,1H3,(H2,28,29,30)
InChIKeyBFZGEILNOJLWHR-UHFFFAOYSA-N
XLogP3.66
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 53.66
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-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[(8-methyl-2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 58515084) is 3-[4-amino-1-[(8-methyl-2-morpholin-4-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-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[(8-methyl-2-morpholin-4-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(N3CCOCC3)nc12.
What is the InChIKey of 3-[4-amino-1-[(8-methyl-2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is BFZGEILNOJLWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O2/c1-15-3-2-4-16-9-18(25(31-22(15)16)33-5-7-36-8-6-33)13-34-26-21(24(28)29-14-30-26)23(32-34)17-10-19(27)12-20(35)11-17/h2-4,9-12,14,35H,5-8,13H2,1H3,(H2,28,29,30).
What are the key properties of 3-[4-amino-1-[(8-methyl-2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[(8-methyl-2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 485.52 g/mol, XLogP of 3.66, 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-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 58515084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).