3-(2-ethoxyquinolin-6-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

C22H24N6O2 — CID 155563334

IUPAC3-(2-ethoxyquinolin-6-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCOc1ccc2cc(-c3nn(CC4CCOCC4)c4ncnc(N)c34)ccc2n1
InChIInChI=1S/C22H24N6O2/c1-2-30-18-6-4-15-11-16(3-5-17(15)26-18)20-19-21(23)24-13-25-22(19)28(27-20)12-14-7-9-29-10-8-14/h3-6,11,13-14H,2,7-10,12H2,1H3,(H2,23,24,25)
InChIKeyDLTOWLQGMKBWAV-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.45
Rot. Bonds5

About 3-(2-ethoxyquinolin-6-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

3-(2-ethoxyquinolin-6-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 155563334) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-(2-ethoxyquinolin-6-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(2-ethoxyquinolin-6-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID155563334
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name3-(2-ethoxyquinolin-6-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCOc1ccc2cc(-c3nn(CC4CCOCC4)c4ncnc(N)c34)ccc2n1
InChIInChI=1S/C22H24N6O2/c1-2-30-18-6-4-15-11-16(3-5-17(15)26-18)20-19-21(23)24-13-25-22(19)28(27-20)12-14-7-9-29-10-8-14/h3-6,11,13-14H,2,7-10,12H2,1H3,(H2,23,24,25)
InChIKeyDLTOWLQGMKBWAV-UHFFFAOYSA-N
XLogP3.45
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyquinolin-6-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(2-ethoxyquinolin-6-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 155563334) is 3-(2-ethoxyquinolin-6-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(2-ethoxyquinolin-6-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(2-ethoxyquinolin-6-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is CCOc1ccc2cc(-c3nn(CC4CCOCC4)c4ncnc(N)c34)ccc2n1.
What is the InChIKey of 3-(2-ethoxyquinolin-6-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is DLTOWLQGMKBWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-2-30-18-6-4-15-11-16(3-5-17(15)26-18)20-19-21(23)24-13-25-22(19)28(27-20)12-14-7-9-29-10-8-14/h3-6,11,13-14H,2,7-10,12H2,1H3,(H2,23,24,25).
What are the key properties of 3-(2-ethoxyquinolin-6-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-(2-ethoxyquinolin-6-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 404.47 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyquinolin-6-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 155563334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).