Diethyl (4-{[4-({7-[1-(2-hydroxyethyl)-1H-pyrazol-3-yl]-2-methyl-3-oxo-2,3-dihydro-1H-isoindol-4-yl}amino)-5-(trifluoromethyl)pyrim idin-2-yl]amino}benzyl)phosphonate

HCID 58292998
노트반응
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(-c4ccn(CCO)n4)c4c3C(=O)N(C)C4)n2)cc1)OCC
InChIKey
JVXZAFLTHMYJTD-UHFFFAOYSA-N
분자식
C30H33F3N7O5P
평균 분자량
659.6 g/mol
단동위원소 질량
659.22328866

이름 및 식별자

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

이름 및 동의어

Diethyl (4-{[4-({7-[1-(2-hydroxyethyl)-1H-pyrazol-3-yl]-2-methyl-3-oxo-2,3-dihydro-1H-isoindol-4-yl}amino)-5-(trifluoromethyl)pyrim idin-2-yl]amino}benzyl)phosphonateSCHEMBL2029472Diethyl (4-{[4-({7-[1-(2-hydroxyethyl)-1H-pyrazol-3-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
58292998

물성

구조 계산 물성

XLogP
3.4
극성 표면적
144 Ų
수소 결합 공여자 수
3
수소 결합 수용자 수
13
회전 가능 결합 수
13
무거운 원자 수
46

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