기본 정보
- 표준 SMILES
COc1c(C)cnc(Cn2cc(C#C[C@@](C)(O)COC(=O)[C@](OC)(c3ccccc3)C(F)(F)F)c3c(Cl)nc(N)nc32)c1C- InChIKey
VRWAQQXXYOIQKK-FQLXRVMXSA-N- 분자식
- C30H29ClF3N5O5
- 평균 분자량
- 632 g/mol
- 단동위원소 질량
- 631.1809312
이름 및 식별자
- 우선 이름
- (R)-((R)-4-(2-amino-4-chloro-7-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-hydroxy-2-methylbut-3-ynyl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
- IUPAC
- [(2R)-4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxy-2-methylbut-3-ynyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
이름 및 동의어
(R)-((R)-4-(2-amino-4-chloro-7-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-hydroxy-2-methylbut-3-ynyl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoateSCHEMBL312435(R)-((R)-4-(2-amino-4-chloro-7-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-7H-pyrrolo [2,3-d]pyrimidin-5-yl)-2-hydroxy-2-methylbut-3-ynyl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
데이터베이스 식별자
- PubChem CID
- 57713830
물성
구조 계산 물성
- XLogP
- 4.6
- 극성 표면적
- 135 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 44
- 형식 전하
- 0
- 복잡도
- 1,070
관련 반응
2건
화합물 노트
불러오는 중…