2-cyclohexyl-6-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-4-amine hydrate

• ChemBase ID: 154843
• Molecular Formular: C30H49N5O3
• Molecular Mass: 527.74176
• Monoisotopic Mass: 527.38354045
• SMILES: CC(C)N1CCC(CC1)Nc1c2cc(c(cc2nc(n1)C1CCCCC1)OCCCN1CCCC1)OC.O
• Canonical SMILES: COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)C1CCCCC1.O
• InChI: InChI=1S/C30H47N5O2.H2O/c1-22(2)35-17-12-24(13-18-35)31-30-25-20-27(36-3)28(37-19-9-16-34-14-7-8-15-34)21-26(25)32-29(33-30)23-10-5-4-6-11-23;/h20-24H,4-19H2,1-3H3,(H,31,32,33);1H2
• InChIKey: LLJGACAJGYXBTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-6-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-4-amine hydrate
• IUPAC Traditional name: 2-cyclohexyl-N-(1-isopropylpiperidin-4-yl)-6-methoxy-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-4-amine hydrate
• Synonyms: 2-Cyclohexyl-N-(1-isopropylpiperidin-4-yl)-6-methoxy-7-(3-(pyrrolidin-1-yl)propoxy) quinazolin-4-amine; UNC0638 hydrate

Database IDs

• MDL Number: MFCD17215972
• PubChem SID: 162248981
• PubChem CID: 71312000

CALCULATED PROPERTIES

• Acid pKa: 19.80362
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.278373
• LogD (pH = 7.4): 1.2729539
• Log P: 4.952878
• Molar Refractivity: 153.1048 cm^3
• Polarizability: 59.859962 Å^3
• Polar Surface Area: 62.75 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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

Safety Information

• Storage Condition: protect from light
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H413
• GHS Precautionary statements: P264-P301 + P310
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C30H47N5O2 · xH2O

DETAILS

Sigma Aldrich - U4885

Biochem/physiol Actions
UNC0638 hydrate is a histone methyltransferase inhibitor (HMT); G9a/GLP selective methyltransferase chemical probe. For full characterization details, please visit the UNC0638 probe summary on the Structural Genomics Consortium (SGC) website.