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

C28H22N6O — CID 45279050

IUPAC3-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
SMILESCc1ccccc1-c1nc2ccccc2cc1Cn1nc(-c2cccc(O)c2)c2c(N)ncnc21
InChIInChI=1S/C28H22N6O/c1-17-7-2-4-11-22(17)25-20(13-18-8-3-5-12-23(18)32-25)15-34-28-24(27(29)30-16-31-28)26(33-34)19-9-6-10-21(35)14-19/h2-14,16,35H,15H2,1H3,(H2,29,30,31)
InChIKeyXPQVHHHNWIWKLM-UHFFFAOYSA-N
MW458.53 g/mol
LogP5.35
Rot. Bonds4

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

3-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol (PubChem CID 45279050) has the molecular formula C28H22N6O and a molecular weight of 458.53 g/mol. Its IUPAC name is 3-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol.

Molecular Properties

Compound Name3-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
PubChem CID45279050
Molecular FormulaC28H22N6O
Molecular Weight458.53 g/mol
Exact Mass458.19
IUPAC Name3-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
SMILESCc1ccccc1-c1nc2ccccc2cc1Cn1nc(-c2cccc(O)c2)c2c(N)ncnc21
InChIInChI=1S/C28H22N6O/c1-17-7-2-4-11-22(17)25-20(13-18-8-3-5-12-23(18)32-25)15-34-28-24(27(29)30-16-31-28)26(33-34)19-9-6-10-21(35)14-19/h2-14,16,35H,15H2,1H3,(H2,29,30,31)
InChIKeyXPQVHHHNWIWKLM-UHFFFAOYSA-N
XLogP5.35
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The IUPAC name of 3-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol (CID 45279050) is 3-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol.
What is the SMILES notation for 3-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The canonical SMILES for 3-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol is Cc1ccccc1-c1nc2ccccc2cc1Cn1nc(-c2cccc(O)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The InChIKey is XPQVHHHNWIWKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O/c1-17-7-2-4-11-22(17)25-20(13-18-8-3-5-12-23(18)32-25)15-34-28-24(27(29)30-16-31-28)26(33-34)19-9-6-10-21(35)14-19/h2-14,16,35H,15H2,1H3,(H2,29,30,31).
What are the key properties of 3-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
3-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol has a molecular weight of 458.53 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol is sourced from PubChem (CID 45279050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).