2-クロロ-7-シクロペンチル-N,N-ジメチル-7H-ピロロ[2,3-D]ピリミジン-6-カルボキサミド

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

HCID 58315432

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1211443-61-6
標準SMILES: CN(C)C(=O)c1cc2cnc(Cl)nc2n1C1CCCC1
InChIKey: PMDDQOHZLBZUSO-UHFFFAOYSA-N
分子式: C14H17ClN4O
平均分子量: 292.76 g/mol
単同位体質量: 292.10908884

名称と識別子

優先名称: 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
現地名: 2-クロロ-7-シクロペンチル-N,N-ジメチル-7H-ピロロ[2,3-D]ピリミジン-6-カルボキサミド
英語名: 2-Chloro-7-cyclopentyl-N,N-dimethyl-H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
分子式: C14H17ClN4O
分子量: 292.76

名称と別名

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

名称をさらに表示

2-クロロ-7-シクロペンチル-N,N-ジメチル-7H-ピロロ[2,3-D]ピリミジン-6-カルボキサミド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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.5
極性表面積: 51 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 20
形式電荷: 0
複雑度: 372

物理化学的性質

比重(密度): 1.4 · 1.40±0.1 g/cm3(Predicted)
蒸気圧: 0 · 0-0Pa at 20-25℃
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: Solid:particulate/powder
酸解離定数(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
CAS データベース: 1211443 · 1211443-61-6

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

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

Hazard Classes and CategoriesAcute Tox. 4 (50%)

安全データ

注意喚起語: 警告
危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H317

化学と産業

応用分野

使用2-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.