methyl 3-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropanoate

C23H24N6O3 — CID 122442368

IUPACmethyl 3-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1nc(-c2ccc3nc(OC4CC4)ccc3c2)c2c(N)ncnc21
InChIInChI=1S/C23H24N6O3/c1-23(2,22(30)31-3)11-29-21-18(20(24)25-12-26-21)19(28-29)14-4-8-16-13(10-14)5-9-17(27-16)32-15-6-7-15/h4-5,8-10,12,15H,6-7,11H2,1-3H3,(H2,24,25,26)
InChIKeyJEGPESWANUNSEW-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.36
Rot. Bonds6

About methyl 3-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropanoate

methyl 3-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropanoate (PubChem CID 122442368) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is methyl 3-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropanoate
PubChem CID122442368
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC Namemethyl 3-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1nc(-c2ccc3nc(OC4CC4)ccc3c2)c2c(N)ncnc21
InChIInChI=1S/C23H24N6O3/c1-23(2,22(30)31-3)11-29-21-18(20(24)25-12-26-21)19(28-29)14-4-8-16-13(10-14)5-9-17(27-16)32-15-6-7-15/h4-5,8-10,12,15H,6-7,11H2,1-3H3,(H2,24,25,26)
InChIKeyJEGPESWANUNSEW-UHFFFAOYSA-N
XLogP3.36
TPSA118.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropanoate (CID 122442368) is methyl 3-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cn1nc(-c2ccc3nc(OC4CC4)ccc3c2)c2c(N)ncnc21.
What is the InChIKey of methyl 3-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropanoate?
The InChIKey is JEGPESWANUNSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-23(2,22(30)31-3)11-29-21-18(20(24)25-12-26-21)19(28-29)14-4-8-16-13(10-14)5-9-17(27-16)32-15-6-7-15/h4-5,8-10,12,15H,6-7,11H2,1-3H3,(H2,24,25,26).
What are the key properties of methyl 3-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropanoate?
methyl 3-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropanoate has a molecular weight of 432.48 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 122442368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).