N4-(9-ethyl-9H-carbazol-3-yl)-N2-[3-(morpholin-4-yl)propyl]pyrimidine-2,4-diamine

• ChemBase ID: 313078
• Molecular Formular: C25H30N6O
• Molecular Mass: 430.5453
• Monoisotopic Mass: 430.24810961
• SMILES: c1(nc(ccn1)Nc1ccc2n(c3c(c2c1)cccc3)CC)NCCCN1CCOCC1
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)Nc1ccnc(n1)NCCCN1CCOCC1
• InChI: InChI=1S/C25H30N6O/c1-2-31-22-7-4-3-6-20(22)21-18-19(8-9-23(21)31)28-24-10-12-27-25(29-24)26-11-5-13-30-14-16-32-17-15-30/h3-4,6-10,12,18H,2,5,11,13-17H2,1H3,(H2,26,27,28,29)
• InChIKey: AFTZZRFCMOAFCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(9-ethyl-9H-carbazol-3-yl)-N2-[3-(morpholin-4-yl)propyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-(9-ethylcarbazol-3-yl)-N2-[3-(morpholin-4-yl)propyl]pyrimidine-2,4-diamine
• Synonyms: EHop-016

Database IDs

• CAS Number: 1380432-32-5

CALCULATED PROPERTIES

• Acid pKa: 15.582783
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.705835
• LogD (pH = 7.4): 3.63899
• Log P: 3.7939105
• Molar Refractivity: 130.6803 cm^3
• Polarizability: 51.146954 Å^3
• Polar Surface Area: 67.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Rac

Product Information

• Salt Data: Free Base