N-butyl-N-ethyl-2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine hydrochloride

• ChemBase ID: 154209
• Molecular Formular: C24H35ClN4
• Molecular Mass: 415.0145
• Monoisotopic Mass: 414.25502482
• SMILES: CCCCN(CC)c1c2c(c(n(c2nc(n1)C)c1c(cc(cc1C)C)C)C)C.Cl
• Canonical SMILES: CCCCN(c1nc(C)nc2c1c(C)c(n2c1c(C)cc(cc1C)C)C)CC.Cl
• InChI: InChI=1S/C24H34N4.ClH/c1-9-11-12-27(10-2)23-21-18(6)19(7)28(24(21)26-20(8)25-23)22-16(4)13-15(3)14-17(22)5;/h13-14H,9-12H2,1-8H3;1H
• InChIKey: CGDGXEDXEXACKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-ethyl-2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine hydrochloride
• IUPAC Traditional name: antalarmin hydrochloride
• Synonyms: N-Butyl-N-ethyl-2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolol[2,3-d]pyrimidin-4-amine hydrochloride; Antalarmin hydrochloride

Database IDs

• CAS Number: 220953-69-5
• MDL Number: MFCD05664721
• PubChem SID: 162248348; 24724401
• PubChem CID: 16078945

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.9185314
• LogD (pH = 7.4): 7.265659
• Log P: 7.2725
• Molar Refractivity: 132.0582 cm^3
• Polarizability: 46.1909 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: >10 mg/mL
• Apperance: off-white solid

Safety Information

• Storage Condition: desiccated
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C24H34N4·HCl

DETAILS

Sigma Aldrich - A8727

Biochem/physiol Actions
Antalarmin hydrochloride is a non-peptide CRF1 corticotropin-releasing factor receptor antagonist.
Caution
air sensitive
Application
Antalarmin hydrochloride is a non-peptide CRF1 corticotropin-releasing factor receptor antagonist.