N-{[1,6-Diethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]methyl}-N'-({3'-[(3,4-dimethyl-1-piperazinyl)methyl]-6-fluoro-3-biphenylyl}methyl)-1,3-benzenedicarboxamide (HCID 57813504)

기본 정보

표준 SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN(C)C(C)C4)c3)c2)c1
InChIKey: WYAURYYGERRJHS-UHFFFAOYSA-N
분자식: C44H53FN8O3
평균 분자량: 760.9 g/mol

이름 및 식별자

우선 이름: N-{[1,6-Diethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]methyl}-N'-({3'-[(3,4-dimethyl-1-piperazinyl)methyl]-6-fluoro-3-biphenylyl}methyl)-1,3-benzenedicarboxamide
IUPAC: 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-[3-[(3,4-dimethylpiperazin-1-yl)methyl]phenyl]-4-fluorophenyl]methyl]benzene-1,3-dicarboxamide

이름 및 동의어

SCHEMBL1364295SCHEMBL12141788WYAURYYGERRJHS-UHFFFAOYSA-NN-{[1,6-Diethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]methyl}-N'-({3'-[(3,4-dimethyl-1-piperazinyl)methyl]-6-fluoro-3-biphenylyl}methyl)-1,3-benzenedicarboxamide

데이터베이스 식별자

PubChem CID: 57813504

물성

구조 계산 물성

XLogP: 6.3
극성 표면적: 117 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 9
회전 가능 결합 수: 13
무거운 원자 수: 56
형식 전하: 0
복잡도: 1,260

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