Diethyl (4-{[4-{[7-(4-acetyl piperazin-1-yl)-2-methyl-3-oxo-2,3-dihydro-1H-isoindol-4-yl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzyl)phosphonate

HCID 58293044

기본 정보

표준 SMILES
CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(N4CCN(C(C)=O)CC4)c4c3C(=O)N(C)C4)n2)cc1)OCC
InChIKey
LICNCMRBFMMGRZ-UHFFFAOYSA-N
분자식
C31H37F3N7O5P
평균 분자량
675.6 g/mol
단동위원소 질량
675.25458879

이름 및 식별자

우선 이름
Diethyl (4-{[4-{[7-(4-acetyl piperazin-1-yl)-2-methyl-3-oxo-2,3-dihydro-1H-isoindol-4-yl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzyl)phosphonate
IUPAC
4-(4-acetylpiperazin-1-yl)-7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one

이름 및 동의어

Diethyl (4-{[4-{[7-(4-acetyl piperazin-1-yl)-2-methyl-3-oxo-2,3-dihydro-1H-isoindol-4-yl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzyl)phosphonateSCHEMBL2033368Diethyl (4-{[4-{[7-(4-acetylpiperazin-1-yl)-2-methyl-3-oxo-2,3-dihydro-1H-isoindol-4-yl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzyl)phosphonateDiethyl(4-{[4-{[7-(4-acetylpiperazin-1-yl)-2-methyl-3-oxo-2, 3-dihydro-1H-isoindol-4-yl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzyl)phosphonateDiethyl(4-{[4-{[7-(4-acetylpiperazin-1-yl)-2-methyl-3-oxo-2,3-dihydro-1H-isoindol-4-yl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzyl)phosphonate

데이터베이스 식별자

PubChem CID
58293044

물성

구조 계산 물성

XLogP
3.6
극성 표면적
129 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
13
회전 가능 결합 수
11
무거운 원자 수
47

관련 반응

6건

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