2-Chloro-7-cyclopentyl-N,N-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

HCID 58315432

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1211443-61-6
표준 SMILES: CN(C)C(=O)c1cc2cnc(Cl)nc2n1C1CCCC1
InChIKey: PMDDQOHZLBZUSO-UHFFFAOYSA-N
분자식: C14H17ClN4O
평균 분자량: 292.76 g/mol
단동위원소 질량: 292.10908884

이름 및 식별자

우선 이름: 2-Chloro-7-cyclopentyl-N,N-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
IUPAC: 2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
영어명: 2-Chloro-7-cyclopentyl-N,N-dimethyl-H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
분자식: C14H17ClN4O
분자량: 292.76

이름 및 동의어

2-Chloro-7-cyclopentyl-N,N-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamideDTXSID7010211912-Chloro-7-cyclopentyl-N,N-dimethyl-7H-pyrrolo(2,3-d)pyrimidine-6-carboxamideRefChem:469738DTXCID301506242808-234-21211443-61-6MFCD20527881AQ9LDB3Z8S7H-Pyrrolo[2,3-d]pyriMidine-6-carboxaMide, 2-chloro-7-cyclopentyl-N,N-diMethyl-Ribociclib chloro amide impurity2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

이름 더 보기

EOS-60967Ribociclib-1RIBOCICLIB INTRIBOCICLIB INT3(Chloro Amide Impurity)Ribociclib Intermediate 3Ribociclib Intermediate 4Ribociclib Chloro Amide IMP

7H-Pyrrolo(2,3-d)pyrimidine-6-carboxamide, 2-chloro-7-cyclopentyl-N,N-dimethyl-2-chloro-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid dimethylamideUNII-AQ9LDB3Z8SSCHEMBL1990321SCHEMBL29988033PMDDQOHZLBZUSO-UHFFFAOYSA-NCS-B1515AKOS026674082

데이터베이스 식별자

CAS: 1211443-61-6
PubChem CID: 58315432
DTXSID: DTXSID701021191
UNII: AQ9LDB3Z8S
EC Number: 808-234-2

물성

구조 계산 물성

XLogP: 2.5
극성 표면적: 51 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 20
형식 전하: 0
복잡도: 372

물리화학적 성질

밀도: 1.4 · 1.40±0.1 g/cm3(Predicted)
증기압: 0 · 0-0Pa at 20-25℃
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: Solid:particulate/powder
산도 계수 (pKa): 2.78 · 2.78±0.30(Predicted)
InChI: InChI=1S/C14H17ClN4O/c1-18(2)13(20)11-7-9-8-16-14(15)17-12(9)19(11)10-5-3-4-6-10/h7-8,10H,3-6H2,1-2H3
InChIKey: PMDDQOHZLBZUSO-UHFFFAOYSA-N
SMILES: C1(Cl)=NC=C2C=C(C(N(C)C)=O)N(C3CCCC3)C2=N1
LogP: 2.4 at · 2.4 at 20℃ and pH7

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 17-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26706

Hazard Classes and CategoriesAcute Tox. 4 (50%)

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H317

화학 및 산업

응용 분야

용도2-Chloro-7-cyclopentyl-N,N-dimethyl-H-pyrrolo[2,3-d]pyrimidine-6-carboxamide belongs to pyrimidine derivatives,it is used in the synthesis of ribociclib intermediates.