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Molecule record

(7S)-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H29N5O3

471.56 g/mol

Loading structure

Molecular properties

Formula
C27H29N5O3
Molar mass
471.56 g·mol−1
Exact mass
471.2270 Da
16
PubChem CID
135565884

Functional groups

Alkane / alkyl carbon
Alkene
Amide
Aromatic ring
Ether
Primary amine
Secondary amine
Tertiary amine

Physical properties

No source-backed physical properties are curated for this molecule yet.

Common names and synonyms

  • (7S)-2-(4-PHENOXYPHENYL)-7-[1-(PROP-2-ENOYL)PIPERIDIN-4-YL]-4H,5H,6H,7H-PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBOXAMIDE
  • (S)-7-(1-Acryloylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
  • 1691249-45-2
  • 1691249-45-2 (S-isomer)
  • AG9MHG098Z
  • BGB-3111
  • BGB3111
  • BTK-InhB
Show all 24 synonyms
  • Brukinsa
  • Brukinsa (TN)
  • C27H29N5O3
  • DTXCID701510461
  • DTXSID701026208
  • MFCD31567461
  • RefChem:57294
  • UNII-AG9MHG098Z
  • ZANUBRUTINIB [MI]
  • Zanubrutinib
  • Zanubrutinib (BGB-3111)
  • Zanubrutinib (Standard)
  • Zanubrutinib [INN]
  • Zanubrutinib [USAN:INN]
  • Zanubrutinib [USAN]
  • zanubrutinibum

Structure identifiers

Canonical SMILES
C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
Isomeric SMILES
C=CC(=O)N1CCC(CC1)[C@@H]2CCNC3=C(C(=NN23)C4=CC=C(C=C4)OC5=CC=CC=C5)C(=O)N
InChI
InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
InChIKey
RNOAOAWBMHREKO-QFIPXVFZSA-N
PubChem CID
135565884

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library
No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for (7S)-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for (7S)-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide; not experimental data.

Sources

Molecule identity

Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)
Open source record