3-[4-amino-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropan-1-ol

C21H21F3N6O2 — CID 122442384

IUPAC3-[4-amino-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)Cn1nc(-c2ccc3nc(OCC(F)(F)F)ccc3c2)c2c(N)ncnc21
InChIInChI=1S/C21H21F3N6O2/c1-20(2,9-31)8-30-19-16(18(25)26-11-27-19)17(29-30)13-3-5-14-12(7-13)4-6-15(28-14)32-10-21(22,23)24/h3-7,11,31H,8-10H2,1-2H3,(H2,25,26,27)
InChIKeyIIWIRJIDPJDBPK-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.58
Rot. Bonds6

About 3-[4-amino-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropan-1-ol

3-[4-amino-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropan-1-ol (PubChem CID 122442384) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 3-[4-amino-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[4-amino-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropan-1-ol
PubChem CID122442384
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name3-[4-amino-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)Cn1nc(-c2ccc3nc(OCC(F)(F)F)ccc3c2)c2c(N)ncnc21
InChIInChI=1S/C21H21F3N6O2/c1-20(2,9-31)8-30-19-16(18(25)26-11-27-19)17(29-30)13-3-5-14-12(7-13)4-6-15(28-14)32-10-21(22,23)24/h3-7,11,31H,8-10H2,1-2H3,(H2,25,26,27)
InChIKeyIIWIRJIDPJDBPK-UHFFFAOYSA-N
XLogP3.58
TPSA111.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[4-amino-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropan-1-ol (CID 122442384) is 3-[4-amino-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[4-amino-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[4-amino-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropan-1-ol is CC(C)(CO)Cn1nc(-c2ccc3nc(OCC(F)(F)F)ccc3c2)c2c(N)ncnc21.
What is the InChIKey of 3-[4-amino-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropan-1-ol?
The InChIKey is IIWIRJIDPJDBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-20(2,9-31)8-30-19-16(18(25)26-11-27-19)17(29-30)13-3-5-14-12(7-13)4-6-15(28-14)32-10-21(22,23)24/h3-7,11,31H,8-10H2,1-2H3,(H2,25,26,27).
What are the key properties of 3-[4-amino-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropan-1-ol?
3-[4-amino-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropan-1-ol has a molecular weight of 446.43 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 122442384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).