1-[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol

C20H22N6O2 — CID 122442428

IUPAC1-[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol
SMILESCCOc1ccc2cc(-c3nn(CC(C)(C)O)c4ncnc(N)c34)ccc2n1
InChIInChI=1S/C20H22N6O2/c1-4-28-15-8-6-12-9-13(5-7-14(12)24-15)17-16-18(21)22-11-23-19(16)26(25-17)10-20(2,3)27/h5-9,11,27H,4,10H2,1-3H3,(H2,21,22,23)
InChIKeyWBKCBPGFBUUFRC-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.79
Rot. Bonds5

About 1-[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol

1-[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol (PubChem CID 122442428) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 1-[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol
PubChem CID122442428
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name1-[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol
SMILESCCOc1ccc2cc(-c3nn(CC(C)(C)O)c4ncnc(N)c34)ccc2n1
InChIInChI=1S/C20H22N6O2/c1-4-28-15-8-6-12-9-13(5-7-14(12)24-15)17-16-18(21)22-11-23-19(16)26(25-17)10-20(2,3)27/h5-9,11,27H,4,10H2,1-3H3,(H2,21,22,23)
InChIKeyWBKCBPGFBUUFRC-UHFFFAOYSA-N
XLogP2.79
TPSA111.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol (CID 122442428) is 1-[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol is CCOc1ccc2cc(-c3nn(CC(C)(C)O)c4ncnc(N)c34)ccc2n1.
What is the InChIKey of 1-[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol?
The InChIKey is WBKCBPGFBUUFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-4-28-15-8-6-12-9-13(5-7-14(12)24-15)17-16-18(21)22-11-23-19(16)26(25-17)10-20(2,3)27/h5-9,11,27H,4,10H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol?
1-[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol has a molecular weight of 378.44 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 122442428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).