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

C21H22N6O2 — CID 77003908

IUPAC1-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1nc(-c2ccc3nc(OC4CC4)ccc3c2)c2c(N)ncnc21
InChIInChI=1S/C21H22N6O2/c1-21(2,28)10-27-20-17(19(22)23-11-24-20)18(26-27)13-3-7-15-12(9-13)4-8-16(25-15)29-14-5-6-14/h3-4,7-9,11,14,28H,5-6,10H2,1-2H3,(H2,22,23,24)
InChIKeyNJEBVFDXJAFAGB-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.94
Rot. Bonds5

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

1-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol (PubChem CID 77003908) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 1-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol
PubChem CID77003908
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name1-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1nc(-c2ccc3nc(OC4CC4)ccc3c2)c2c(N)ncnc21
InChIInChI=1S/C21H22N6O2/c1-21(2,28)10-27-20-17(19(22)23-11-24-20)18(26-27)13-3-7-15-12(9-13)4-8-16(25-15)29-14-5-6-14/h3-4,7-9,11,14,28H,5-6,10H2,1-2H3,(H2,22,23,24)
InChIKeyNJEBVFDXJAFAGB-UHFFFAOYSA-N
XLogP2.94
TPSA111.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.94
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-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol (CID 77003908) is 1-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol is CC(C)(O)Cn1nc(-c2ccc3nc(OC4CC4)ccc3c2)c2c(N)ncnc21.
What is the InChIKey of 1-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol?
The InChIKey is NJEBVFDXJAFAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-21(2,28)10-27-20-17(19(22)23-11-24-20)18(26-27)13-3-7-15-12(9-13)4-8-16(25-15)29-14-5-6-14/h3-4,7-9,11,14,28H,5-6,10H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol?
1-[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol has a molecular weight of 390.45 g/mol, XLogP of 2.94, 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-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 77003908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).