Dipropan-2-yl [3-({4-[({2-[methyl (methylsulfonyl)amino]pyridin-3-yl}methyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl}amino)benzyl]phosphonate trifluoroacetate

HCID 86654005
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기본 정보

표준 SMILES
CC(C)OP(=O)(Cc1cccc(Nc2ncc(C(F)(F)F)c(NCc3cccnc3N(C)S(C)(=O)=O)n2)c1)OC(C)C.O=C(O)C(F)(F)F
InChIKey
MCBSFTHHWYEQAR-UHFFFAOYSA-N
분자식
C28H35F6N6O7PS
평균 분자량
744.6 g/mol

이름 및 식별자

우선 이름
Dipropan-2-yl [3-({4-[({2-[methyl (methylsulfonyl)amino]pyridin-3-yl}methyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl}amino)benzyl]phosphonate trifluoroacetate
IUPAC
N-[3-[[[2-[3-[di(propan-2-yloxy)phosphorylmethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid

이름 및 동의어

dipropan-2-yl [3-({4-[({2-[methyl (methylsulfonyl)amino]pyridin-3-yl}methyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl}amino)benzyl]phosphonate trifluoroacetateSCHEMBL2034100dipropan-2-yl[3-({4-[({2-[methyl(methylsulfonyl)amino]pyridin-3-yl}methyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl}amino)benzyl]phosphonate trifluoroacetate

데이터베이스 식별자

PubChem CID
86654005

물성

구조 계산 물성

극성 표면적
181 Ų
수소 결합 공여자 수
3
수소 결합 수용자 수
19
회전 가능 결합 수
13
무거운 원자 수
49

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