2-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]methylamino]ethanol

C26H24N6O2 — CID 22346955

IUPAC2-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]methylamino]ethanol
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2-c1ccc(CNCCO)cc1
InChIInChI=1S/C26H24N6O2/c27-25-23-24(19-8-12-22(13-9-19)34-21-4-2-1-3-5-21)31-32(26(23)30-17-29-25)20-10-6-18(7-11-20)16-28-14-15-33/h1-13,17,28,33H,14-16H2,(H2,27,29,30)
InChIKeyBWVHKSUEXBEOBH-UHFFFAOYSA-N
MW452.52 g/mol
LogP3.94
Rot. Bonds8

About 2-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]methylamino]ethanol

2-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]methylamino]ethanol (PubChem CID 22346955) has the molecular formula C26H24N6O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 2-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]methylamino]ethanol
PubChem CID22346955
Molecular FormulaC26H24N6O2
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC Name2-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]methylamino]ethanol
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2-c1ccc(CNCCO)cc1
InChIInChI=1S/C26H24N6O2/c27-25-23-24(19-8-12-22(13-9-19)34-21-4-2-1-3-5-21)31-32(26(23)30-17-29-25)20-10-6-18(7-11-20)16-28-14-15-33/h1-13,17,28,33H,14-16H2,(H2,27,29,30)
InChIKeyBWVHKSUEXBEOBH-UHFFFAOYSA-N
XLogP3.94
TPSA111.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]methylamino]ethanol with MolForge

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Related Compounds

3-(4-phenoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 167362273
4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-bromo-N-hydroxybenzamide
CID 150479742
[4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl] acetate
CID 175032696
(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
CID 157175687
1-(4-aminophenyl)-4-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-3-amine
CID 154235209
3-[[4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]propan-1-ol
CID 70205374
2-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]ethanol;hydrochloride
CID 52991851
N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyanoacetamide
CID 86714528
4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-one
CID 163720363
1-(aminomethyl)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol
CID 22346902
[(E)-4-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobut-2-enyl] hypoiodite
CID 147035456
1-(1-methylazetidin-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 163550222

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]methylamino]ethanol?
The IUPAC name of 2-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]methylamino]ethanol (CID 22346955) is 2-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]methylamino]ethanol?
The canonical SMILES for 2-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]methylamino]ethanol is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2-c1ccc(CNCCO)cc1.
What is the InChIKey of 2-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]methylamino]ethanol?
The InChIKey is BWVHKSUEXBEOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2/c27-25-23-24(19-8-12-22(13-9-19)34-21-4-2-1-3-5-21)31-32(26(23)30-17-29-25)20-10-6-18(7-11-20)16-28-14-15-33/h1-13,17,28,33H,14-16H2,(H2,27,29,30).
What are the key properties of 2-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]methylamino]ethanol?
2-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]methylamino]ethanol has a molecular weight of 452.52 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]methylamino]ethanol is sourced from PubChem (CID 22346955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).