1-(2,2-dimethylpropyl)-3-[2-(2-methoxyethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine

C22H26N6O2 — CID 122442471

IUPAC1-(2,2-dimethylpropyl)-3-[2-(2-methoxyethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOCCOc1ccc2cc(-c3nn(CC(C)(C)C)c4ncnc(N)c34)ccc2n1
InChIInChI=1S/C22H26N6O2/c1-22(2,3)12-28-21-18(20(23)24-13-25-21)19(27-28)15-5-7-16-14(11-15)6-8-17(26-16)30-10-9-29-4/h5-8,11,13H,9-10,12H2,1-4H3,(H2,23,24,25)
InChIKeyAJSSDLXFFKRHBZ-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.69
Rot. Bonds6

About 1-(2,2-dimethylpropyl)-3-[2-(2-methoxyethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine

1-(2,2-dimethylpropyl)-3-[2-(2-methoxyethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 122442471) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-[2-(2-methoxyethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-[2-(2-methoxyethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID122442471
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name1-(2,2-dimethylpropyl)-3-[2-(2-methoxyethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOCCOc1ccc2cc(-c3nn(CC(C)(C)C)c4ncnc(N)c34)ccc2n1
InChIInChI=1S/C22H26N6O2/c1-22(2,3)12-28-21-18(20(23)24-13-25-21)19(27-28)15-5-7-16-14(11-15)6-8-17(26-16)30-10-9-29-4/h5-8,11,13H,9-10,12H2,1-4H3,(H2,23,24,25)
InChIKeyAJSSDLXFFKRHBZ-UHFFFAOYSA-N
XLogP3.69
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3-[2-(2-methoxyethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-[2-(2-methoxyethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 122442471) is 1-(2,2-dimethylpropyl)-3-[2-(2-methoxyethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-[2-(2-methoxyethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-[2-(2-methoxyethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine is COCCOc1ccc2cc(-c3nn(CC(C)(C)C)c4ncnc(N)c34)ccc2n1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-[2-(2-methoxyethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is AJSSDLXFFKRHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-22(2,3)12-28-21-18(20(23)24-13-25-21)19(27-28)15-5-7-16-14(11-15)6-8-17(26-16)30-10-9-29-4/h5-8,11,13H,9-10,12H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-(2,2-dimethylpropyl)-3-[2-(2-methoxyethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-(2,2-dimethylpropyl)-3-[2-(2-methoxyethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 406.49 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-[2-(2-methoxyethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 122442471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).