(3R,4R)-4-amino-1-({4-[(3-methoxyphenyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl}methyl)piperidin-3-ol

• ChemBase ID: 63949
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c12c(Nc3cc(OC)ccc3)ncnn1ccc2CN1C[C@@H](O)[C@H](N)CC1
• Canonical SMILES: COc1cccc(c1)Nc1ncnn2c1c(cc2)CN1CC[C@H]([C@@H](C1)O)N
• InChI: InChI=1S/C19H24N6O2/c1-27-15-4-2-3-14(9-15)23-19-18-13(5-8-25(18)22-12-21-19)10-24-7-6-16(20)17(26)11-24/h2-5,8-9,12,16-17,26H,6-7,10-11,20H2,1H3,(H,21,22,23)/t16-,17-/m1/s1
• InChIKey: CSGQVNMSRKWUSH-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-amino-1-({4-[(3-methoxyphenyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl}methyl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-amino-1-({4-[(3-methoxyphenyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl}methyl)piperidin-3-ol
• Synonyms: BMS-690514; (3R,4R)-4-Amino-1-[[4-[(3-methoxyphenyl)amino]pyrrolo-[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol

Database IDs

• CAS Number: 859853-30-8
• MDL Number: MFCD18633295
• PubChem SID: 162029688
• PubChem CID: 11349170

CALCULATED PROPERTIES

• Acid pKa: 14.087069
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.2186148
• LogD (pH = 7.4): -1.288409
• Log P: 1.1363369
• Molar Refractivity: 115.0836 cm^3
• Polarizability: 40.3039 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Pharmacology Properties

• Target: EGFR

Product Information

• Purity: >95%
• Salt Data: Free Base