3-[4-amino-1-[[2-(2-methoxyphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol

C28H22N6O2 — CID 45279219

IUPAC3-[4-amino-1-[[2-(2-methoxyphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
SMILESCOc1ccccc1-c1nc2ccccc2cc1Cn1nc(-c2cccc(O)c2)c2c(N)ncnc21
InChIInChI=1S/C28H22N6O2/c1-36-23-12-5-3-10-21(23)25-19(13-17-7-2-4-11-22(17)32-25)15-34-28-24(27(29)30-16-31-28)26(33-34)18-8-6-9-20(35)14-18/h2-14,16,35H,15H2,1H3,(H2,29,30,31)
InChIKeyWJCCRHFANMVGHA-UHFFFAOYSA-N
MW474.52 g/mol
LogP5.05
Rot. Bonds5

About 3-[4-amino-1-[[2-(2-methoxyphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol

3-[4-amino-1-[[2-(2-methoxyphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol (PubChem CID 45279219) has the molecular formula C28H22N6O2 and a molecular weight of 474.52 g/mol. Its IUPAC name is 3-[4-amino-1-[[2-(2-methoxyphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol.

Molecular Properties

Compound Name3-[4-amino-1-[[2-(2-methoxyphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
PubChem CID45279219
Molecular FormulaC28H22N6O2
Molecular Weight474.52 g/mol
Exact Mass474.18
IUPAC Name3-[4-amino-1-[[2-(2-methoxyphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
SMILESCOc1ccccc1-c1nc2ccccc2cc1Cn1nc(-c2cccc(O)c2)c2c(N)ncnc21
InChIInChI=1S/C28H22N6O2/c1-36-23-12-5-3-10-21(23)25-19(13-17-7-2-4-11-22(17)32-25)15-34-28-24(27(29)30-16-31-28)26(33-34)18-8-6-9-20(35)14-18/h2-14,16,35H,15H2,1H3,(H2,29,30,31)
InChIKeyWJCCRHFANMVGHA-UHFFFAOYSA-N
XLogP5.05
TPSA111.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[[2-(2-methoxyphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The IUPAC name of 3-[4-amino-1-[[2-(2-methoxyphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol (CID 45279219) is 3-[4-amino-1-[[2-(2-methoxyphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol.
What is the SMILES notation for 3-[4-amino-1-[[2-(2-methoxyphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The canonical SMILES for 3-[4-amino-1-[[2-(2-methoxyphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol is COc1ccccc1-c1nc2ccccc2cc1Cn1nc(-c2cccc(O)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[4-amino-1-[[2-(2-methoxyphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The InChIKey is WJCCRHFANMVGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O2/c1-36-23-12-5-3-10-21(23)25-19(13-17-7-2-4-11-22(17)32-25)15-34-28-24(27(29)30-16-31-28)26(33-34)18-8-6-9-20(35)14-18/h2-14,16,35H,15H2,1H3,(H2,29,30,31).
What are the key properties of 3-[4-amino-1-[[2-(2-methoxyphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
3-[4-amino-1-[[2-(2-methoxyphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol has a molecular weight of 474.52 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[[2-(2-methoxyphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol is sourced from PubChem (CID 45279219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).