1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine

2.1.2 InChI

InChI=1S/C27H23F6N9O/c1-40-11-18(27(31,32)33)38-22(40)16-5-3-14(4-6-16)10-41-23-17(42(25(41)34)12-26(28,29)30)9-35-21(39-23)19-20(15-7-8-15)36-13-37-24(19)43-2/h3-6,9,11,13,15,34H,7-8,10,12H2,1-2H3

2.1.3 InChI Key

NKGSHRLGUQURMS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C=C(N=C1C2=CC=C(C=C2)CN3C4=NC(=NC=C4N(C3=N)CC(F)(F)F)C5=C(N=CN=C5OC)C6CC6)C(F)(F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Tng348

2. Ex-a8751

3. 2839740-79-1

2.3 Create Date

2022-10-07

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₂₃F₆N₉O
Molecular Weight	603.5 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	7
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	109
Heavy Atom Count	43
Formal Charge	0
Complexity	991
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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TNG348

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