N-(2-amino-4-(tert-butyl)phenyl)-2-(3-((((3aR,4R,6R,6aR)-6-(4-((2,4-dimethoxybenzyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methyl)(methyl)amino)cyclobutyl)acetamide
기본 정보
- 표준 SMILES
COc1ccc(CNc2ncnc3c2ccn3[C@@H]2O[C@H](CN(C)C3CC(CC(=O)Nc4ccc(C(C)(C)C)cc4N)C3)[C@H]3OC(C)(C)O[C@H]32)c(OC)c1- InChIKey
CGNAUGONJTVFLB-KYCRAJTNSA-N- 분자식
- C40H53N7O6
- 평균 분자량
- 727.9 g/mol
- 단동위원소 질량
- 727.40573244
이름 및 식별자
- 우선 이름
- N-(2-amino-4-(tert-butyl)phenyl)-2-(3-((((3aR,4R,6R,6aR)-6-(4-((2,4-dimethoxybenzyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methyl)(methyl)amino)cyclobutyl)acetamide
- IUPAC
- 2-[3-[[(3aR,4R,6R,6aR)-4-[4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]cyclobutyl]-N-(2-amino-4-tert-butylphenyl)acetamide
이름 및 동의어
SCHEMBL9109089CGNAUGONJTVFLB-KYCRAJTNSA-NN-(2-amino-4-(tert-butyl)phenyl)-2-(3-((((3aR,4R,6R,6aR)-6-(4-((2,4-dimethoxybenzyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methyl)(methyl)amino)cyclobutyl)acetamide
데이터베이스 식별자
- PubChem CID
- 67776438
물성
구조 계산 물성
- XLogP
- 5.1
- 극성 표면적
- 147 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 13
- 무거운 원자 수
- 53
- 형식 전하
- 0
- 복잡도
- 1,230
관련 반응
4건
화합물 노트
불러오는 중…