3-(4-phenoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C26H23N5O — CID 167362273

IUPAC3-(4-phenoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)c1ccc(-n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)cc1
InChIInChI=1S/C26H23N5O/c1-17(2)18-8-12-20(13-9-18)31-26-23(25(27)28-16-29-26)24(30-31)19-10-14-22(15-11-19)32-21-6-4-3-5-7-21/h3-17H,1-2H3,(H2,27,28,29)
InChIKeyMJTWWQKWPIACBF-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.98
Rot. Bonds5

About 3-(4-phenoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

3-(4-phenoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 167362273) has the molecular formula C26H23N5O and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-(4-phenoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(4-phenoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID167362273
Molecular FormulaC26H23N5O
Molecular Weight421.50 g/mol
Exact Mass421.19
IUPAC Name3-(4-phenoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)c1ccc(-n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)cc1
InChIInChI=1S/C26H23N5O/c1-17(2)18-8-12-20(13-9-18)31-26-23(25(27)28-16-29-26)24(30-31)19-10-14-22(15-11-19)32-21-6-4-3-5-7-21/h3-17H,1-2H3,(H2,27,28,29)
InChIKeyMJTWWQKWPIACBF-UHFFFAOYSA-N
XLogP5.98
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]methylamino]ethanol
CID 22346955
(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-(1-methylazetidin-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 163550222
1-(4-aminophenyl)-4-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-3-amine
CID 154235209
1-[1-(4-aminophenyl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 175363779
2-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]propanal
CID 174457291
[4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl] acetate
CID 175032696
3-(4-phenoxyphenyl)-1-[(3S)-1-propan-2-ylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 167362318
1-[3-(4-methylpiperazin-1-yl)cyclobutyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 22347356
tert-butyl 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrol-1-yl]azetidine-1-carboxylate
CID 155345461
1-phenyl-4-(4-propan-2-ylphenoxy)pyrazolo[5,4-d]pyrimidine
CID 8539191
1-methyl-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 52942202

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(4-phenoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 167362273) is 3-(4-phenoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(4-phenoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(4-phenoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)c1ccc(-n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)cc1.
What is the InChIKey of 3-(4-phenoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is MJTWWQKWPIACBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O/c1-17(2)18-8-12-20(13-9-18)31-26-23(25(27)28-16-29-26)24(30-31)19-10-14-22(15-11-19)32-21-6-4-3-5-7-21/h3-17H,1-2H3,(H2,27,28,29).
What are the key properties of 3-(4-phenoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-(4-phenoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 421.50 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167362273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).