3-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C24H21FN6O2 — CID 58515103

IUPAC3-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCC(C)Oc1nc2ccccc2cc1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C24H21FN6O2/c1-13(2)33-24-16(7-14-5-3-4-6-19(14)29-24)11-31-23-20(22(26)27-12-28-23)21(30-31)15-8-17(25)10-18(32)9-15/h3-10,12-13,32H,11H2,1-2H3,(H2,26,27,28)
InChIKeyOOVZZRRIYNRZMH-UHFFFAOYSA-N
MW444.47 g/mol
LogP4.30
Rot. Bonds5

About 3-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

3-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 58515103) has the molecular formula C24H21FN6O2 and a molecular weight of 444.47 g/mol. Its IUPAC name is 3-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID58515103
Molecular FormulaC24H21FN6O2
Molecular Weight444.47 g/mol
Exact Mass444.17
IUPAC Name3-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCC(C)Oc1nc2ccccc2cc1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C24H21FN6O2/c1-13(2)33-24-16(7-14-5-3-4-6-19(14)29-24)11-31-23-20(22(26)27-12-28-23)21(30-31)15-8-17(25)10-18(32)9-15/h3-10,12-13,32H,11H2,1-2H3,(H2,26,27,28)
InChIKeyOOVZZRRIYNRZMH-UHFFFAOYSA-N
XLogP4.30
TPSA111.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 54.30
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-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 58515103) is 3-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is CC(C)Oc1nc2ccccc2cc1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is OOVZZRRIYNRZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O2/c1-13(2)33-24-16(7-14-5-3-4-6-19(14)29-24)11-31-23-20(22(26)27-12-28-23)21(30-31)15-8-17(25)10-18(32)9-15/h3-10,12-13,32H,11H2,1-2H3,(H2,26,27,28).
What are the key properties of 3-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 444.47 g/mol, XLogP of 4.30, 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-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 58515103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).