(3S,4R)-4-Methyl-3-(methyl-7H-pyrrolo(2,3-d)pyrimidin-4-ylamino)-beta-oxo-1-piperidinepropanenitrile
기본 정보
- CAS
1092578-48-7- 표준 SMILES
C[C@@H]1CCN(C(=O)CC#N)C[C@H]1N(C)c1ncnc2[nH]ccc12- InChIKey
UJLAWZDWDVHWOW-DGCLKSJQSA-N- 분자식
- C16H20N6O
- 평균 분자량
- 312.37 g/mol
- 단동위원소 질량
- 312.16985928
이름 및 식별자
- 우선 이름
- (3S,4R)-4-Methyl-3-(methyl-7H-pyrrolo(2,3-d)pyrimidin-4-ylamino)-beta-oxo-1-piperidinepropanenitrile
- IUPAC
- 3-[(3S,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
- 영어명
- 3-((3S,4R)-4-Methyl-3-(Methyl(7H-pyrrolo[2,3-d]pyriMidin-4-yl)aMino)piperidin-1-yl)-3-oxopropanenitrile
- 분자식
- C16H20N6O
- 분자량
- 312.3696
이름 및 동의어
1092578-48-7D2E2X7QH4AEpitofacitinib, (3S,4R)-(3S,4R)-4-Methyl-3-(methyl-7H-pyrrolo(2,3-d)pyrimidin-4-ylamino)-beta-oxo-1-piperidinepropanenitrile(3S,4R)-4-Methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-beta-oxo-1-piperidinepropanenitrileRefChem:1050322(3S,4R)-Tofacitinib3-((3S,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile3-[(3s,4r)-4-methyl-3-[methyl(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrileCHEMBL459977(3S,4R)-(-)-Tofacitinib isomerMFCD23105686
이름 더 보기
1-PiperidinTofacitinib-16Tofatinib Impurity BTofacitinib Impurity 228Tofacitinib Impurity FD+DXYYMGYZDHOQYMFO-DGCLKSJQSA-NTofacitinib Impurity B(3S,4R)Tofacitinib Citrate Impurity 15Azilsartan medoxomil impurity338
C16H20N6O3-[(3S,4R)-4-methyl-3-[methyl({7H-pyrrolo[2,3-d]pyrimidin-4-yl})amino]piperidin-1-yl]-3-oxopropanenitrile(3S,4R)-Tofacitinib; 1-Piperidinepropanenitrile, 4-methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-ss-oxo-, (3S,4R)-; (3S,4R)-4-Methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-ss-oxo-1-piperidinepropanenitrile; (3S,4R)-Tofacitinib3-{(3S,4R)-4-Methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrileCS-1107KX4SQS6QF6UNII-D2E2X7QH4AEpitofacitinib, (+/-)-
데이터베이스 식별자
- CAS
1092578-48-7、2734856-31-4- PubChem CID
- 9966538
- DTXSID
DTXSID40433459- ChEMBL
CHEMBL459977- UNII
- D2E2X7QH4A、KX4SQS6QF6
물성
구조 계산 물성
- XLogP
- 1.5
- 극성 표면적
- 88.9 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 23
- 형식 전하
- 0
- 복잡도
- 488
물리화학적 성질
- 밀도
- 1.296 · 1.296
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 6.04 · 6.04±0.60(Predicted)
- InChI
- InChI=1/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13-/s3
- InChIKey
- UJLAWZDWDVHWOW-PZILLZCRNA-N
- SMILES
- C(#N)CC(N1CC[C@@H](C)[C@H](N(C)C2=NC=NC3NC=CC=32)C1)=O |&1:7,9,r|
화학 및 산업
응용 분야
용도(3S,4R)-Tofacitinib is an enantiopure stereoisomer of the drug, Janus kinase 3(Jak3) inhibitor (CP-690,550) that has been found to inhibit selected members of the STE7 and STE20 subfamily of kinases.
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