N-Methyl-N-((3R,4R)-4-methyl-1-(phenylmethyl)-3-piperidinyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine

HCID 49856703

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 477600-73-0
표준 SMILES: C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UMWNXPTXDOVDFE-QAPCUYQASA-N
분자식: C20H25N5
평균 분자량: 335.4 g/mol
단동위원소 질량: 335.21099582

이름 및 식별자

우선 이름: N-Methyl-N-((3R,4R)-4-methyl-1-(phenylmethyl)-3-piperidinyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine
IUPAC: N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
영어명: N-((3R,4R)-1-benzyl-4-methylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
분자식: C20H25N5
분자량: 335.45

이름 및 동의어

477600-73-0N-((3R,4R)-1-benzyl-4-methylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amineN-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amineK35A6384QDDTXSID30678791N-((3R,4R)-1-Benzyl-4-methylpiperidin-3-yl)-N-methyl-7H-pyrrolo(2,3-d)pyrimidin-4-amineN-Methyl-N-[(3R,4R)-4-methyl-1-(phenylmethyl)-3-piperidinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amineN-Methyl-N-((3R,4R)-4-methyl-1-(phenylmethyl)-3-piperidinyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amineRefChem:1091915DTXCID70629540MFCD168774757H-Pyrrolo[2,3-d]pyriMidin-4-aMine, N-Methyl-N-[(3R,4R)-4-Methyl-1-(phenylMethyl)-3-piperidinyl]-

이름 더 보기

N-((3R,4R)-1-BENZYL-4-METHYLPIPERIDIN-3-YL)-N-METHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-N-((3R,4R)Tofacitinib-10Tofacitinib TF-6Tofatinib Impurity 2Tofacitib impurity TZ4Tasocitinib IntermediateTofacitinib IntermediatesAzilsartan medoxomil impurity344

CHEMBL2152298C20H25N5N-[(3R,4R)-1-Benzyl-4-methyl-3-piperidyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amineDes-(N-oxopropanenitrile)-N-methylbenzyl CP-6905501H-Pyrrolo[2,3-d]pyrimidin-4-amine,N-methyl-N-[(3R,4R)-4-methyl-1-(phenylmethyl)-3-piperidinyl]-Tofacitinib Citrate ImpurityTofacitinib des-(N-oxopropanenitrile)-N-methylbenzyl7H-Pyrrolo(2,3-d)pyrimidin-4-amine, N-methyl-N-((3R,4R)-4-methyl-1-(phenylmethyl)-3-piperidinyl)-

데이터베이스 식별자

CAS: 477600-73-0
PubChem CID: 49856703
DTXSID: DTXSID30678791
ChEMBL: CHEMBL2152298
UNII: K35A6384QD

물성

구조 계산 물성

XLogP: 3.6
극성 표면적: 48.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 25
형식 전하: 0
복잡도: 424

물리화학적 성질

녹는점: 67 · 67-69℃
밀도: 1.205 · 1.205±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
산도 계수 (pKa): 13.36 · 13.36±0.50(Predicted)
InChI: InChI=1S/C20H25N5/c1-15-9-11-25(12-16-6-4-3-5-7-16)13-18(15)24(2)20-17-8-10-21-19(17)22-14-23-20/h3-8,10,14-15,18H,9,11-13H2,1-2H3,(H,21,22,23)/t15-,18+/m1/s1
InChIKey: UMWNXPTXDOVDFE-QAPCUYQASA-N
SMILES: C1=NC(N(C)[C@@H]2[C@H](C)CCN(CC3=CC=CC=C3)C2)=C2C=CNC2=N1

화학 및 산업

응용 분야 · 1건

용도N-((3R,4R)-1-benzyl-4-methylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is an important pharmaceutical intermediate used for the synthesis of tofacitinib. Tofacitinib is a Janus kinase (JAK) inhibitor drug used to treat rheumatoid arthritis and psoriatic arthritis.