Details
| Stereochemistry | ABSOLUTE |
| Molecular Formula | C22H22N6O |
| Molecular Weight | 386.4497 |
| Optical Activity | UNSPECIFIED |
| Defined Stereocenters | 1 / 1 |
| E/Z Centers | 0 |
| Charge | 0 |
SHOW SMILES / InChI
SMILES
NC1=C2C(=NC=N1)N(N=C2C3=CC=C(OC4=CC=CC=C4)C=C3)[C@@H]5CCCNC5
InChI
InChIKey=GPSQYTDPBDNDGI-MRXNPFEDSA-N
InChI=1S/C22H22N6O/c23-21-19-20(15-8-10-18(11-9-15)29-17-6-2-1-3-7-17)27-28(22(19)26-14-25-21)16-5-4-12-24-13-16/h1-3,6-11,14,16,24H,4-5,12-13H2,(H2,23,25,26)/t16-/m1/s1
| Molecular Formula | C22H22N6O |
| Molecular Weight | 386.4497 |
| Charge | 0 |
| Count |
|
| Stereochemistry | ABSOLUTE |
| Additional Stereochemistry | No |
| Defined Stereocenters | 1 / 1 |
| E/Z Centers | 0 |
| Optical Activity | UNSPECIFIED |
(R)-3-(4-phenoxyphenyl)-1-(piperidin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine is a chemical precursor of BTK inhibitor ibrutinib and related compounds. (R)-3-(4-phenoxyphenyl)-1-(piperidin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine lacks the propenamide group that is responsible for covalent binding to cysteine residue of BTK kinase.
Approval Year
| Substance Class |
Chemical
Created
by
admin
on
Edited
Wed Apr 02 13:30:53 GMT 2025
by
admin
on
Wed Apr 02 13:30:53 GMT 2025
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| Record UNII |
NR6GN4MC2R
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| Record Status |
Validated (UNII)
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| Record Version |
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Systematic Name | English | ||
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Preferred Name | English | ||
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58223272
Created by
admin on Wed Apr 02 13:30:53 GMT 2025 , Edited by admin on Wed Apr 02 13:30:53 GMT 2025
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1022150-12-4
Created by
admin on Wed Apr 02 13:30:53 GMT 2025 , Edited by admin on Wed Apr 02 13:30:53 GMT 2025
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NR6GN4MC2R
Created by
admin on Wed Apr 02 13:30:53 GMT 2025 , Edited by admin on Wed Apr 02 13:30:53 GMT 2025
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PRIMARY |
| Related Record | Type | Details | ||
|---|---|---|---|---|
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RACEMATE -> ENANTIOMER |
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ENANTIOMER -> ENANTIOMER |
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![Structure of 3-(4-Phenoxyphenyl)-1-(3-piperidinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, (R/S)-](/img/4664a3bb-5ad1-4678-8dd4-e10dc46e11ec.svg "Structure of 3-(4-Phenoxyphenyl)-1-(3-piperidinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, (R/S)-")
![Structure of 3-(4-phenoxyphenyl)-1-(piperidin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, (S)-](/img/009c38b5-93db-485f-a21d-2cb336e92494.svg "Structure of 3-(4-phenoxyphenyl)-1-(piperidin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, (S)-")