6-(5-methyl-1,3,4-oxadiazol-2-yl)-N-{2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl}-5-(propan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

• ChemBase ID: 63956
• Molecular Formular: C20H20N8O
• Molecular Mass: 388.4258
• Monoisotopic Mass: 388.1760073
• SMILES: c1(Nc2cc3cc(C)[nH]c3nc2)c2n(cc(c3oc(C)nn3)c2C(C)C)ncn1
• Canonical SMILES: Cc1nnc(o1)c1cn2c(c1C(C)C)c(ncn2)Nc1cnc2c(c1)cc([nH]2)C
• InChI: InChI=1S/C20H20N8O/c1-10(2)16-15(20-27-26-12(4)29-20)8-28-17(16)19(22-9-23-28)25-14-6-13-5-11(3)24-18(13)21-7-14/h5-10H,1-4H3,(H,21,24)(H,22,23,25)
• InChIKey: OOQXPATWSOGSAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(5-methyl-1,3,4-oxadiazol-2-yl)-N-{2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl}-5-(propan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
• IUPAC Traditional name: 5-isopropyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-N-{2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl}pyrrolo[2,1-f][1,2,4]triazin-4-amine
• Synonyms: 5-Isopropyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-N-(2-methyl-1H-pyrrolo-[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

Database IDs

• CAS Number: 651744-16-0
• MDL Number: MFCD15146763
• PubChem SID: 162029695
• PubChem CID: 22273644

CALCULATED PROPERTIES

• Acid pKa: 14.82802
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.626417
• LogD (pH = 7.4): 2.653763
• Log P: 2.6541252
• Molar Refractivity: 132.2894 cm^3
• Polarizability: 41.804707 Å^3
• Polar Surface Area: 109.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%