Rocbrutinib
N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide
Molecular Identity
Rocbrutinib
N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide
PubChem CID: 139416847
2D Structure
Properties
C42H51N9O5
Molecular Formula
761.90
Molecular Weight
g/mol
761.4013
Exact Mass
Da
2.7
XLogP
Drug-like (Lipinski: < 5)
148
TPSA
May have limited oral absorption
3
H-Bond Donors
9
H-Bond Acceptors
1560
Complexity
SMILES
Canonical SMILES
SMILES: CC1CN(CCN1C2=C(C=C(C=C2)NC3=NC(=CN(C3=O)C)C4=C(C(=NC=C4)N5CCN6C7=C(CC(C7)(C)C)C=C6C5=O)CO)NC(=O)C=C)C8CCOCC8Isomeric SMILES
SMILES: C[C@H]1CN(CCN1C2=C(C=C(C=C2)NC3=NC(=CN(C3=O)C)C4=C(C(=NC=C4)N5CCN6C7=C(CC(C7)(C)C)C=C6C5=O)CO)NC(=O)C=C)C8CCOCC8Synonyms(20)
Rocbrutinib2485861-07-0KD68L3GRW2RefChem:1098148(S)-N-(5-((6-(2-(7,7-Dimethyl-1-oxo-1,3,4,6,7,8-hexahydro-2H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-2-yl)-3-(hydroxymethyl)pyridin-4-yl)-4-methyl-3-oxo-3,4-dihydropyrazin-2-yl)amino)-2-(2-methyl-4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl)phenyl)acrylamide(S)-N-[5-[[6-[2-[7,7-Dimethyl-1-oxo-3,4,7,8-tetrahydro-1H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-2(6H)-yl]-3-(hydroxymethyl)-4-pyridyl]-4-methyl-3-oxo-3,4-dihydro-2-pyrazinyl]amino]-2-[2-methyl-4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]phenyl]acrylamide2-Propenamide, N-[5-[[6-[2-(1,3,4,6,7,8-hexahydro-7,7-dimethyl-1-oxo-2H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3,4-dihydro-4-methyl-3-oxo-2-pyrazinyl]amino]-2-[(2S)-2-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperazinyl]phenyl]-rocbrutinib [INN]Rocbrutinib [WHO-DD]orb1943502CHEMBL5314539SCHEMBL21275352SCHEMBL29463602GTPL12875DA-77517
Data from PubChem (NCBI)
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