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TNG348

CAT: 0127-BUP24187-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP24187-02Size:5 mg
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CAS Number
2839740-79-1
Synonyms
TNG-348, TNG 348
Purity
≥98%
Smiles
FC (F) (F) C=1N=C (C=2C=CC (=CC2) CN3C4=NC (=NC=C4N (C3=N) CC (F) (F) F) C=5C (=NC=NC5C6CC6) OC) N (C1) C

Chemical Information

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-(4-(1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl)benzyl)-7-(2,2,2-trifluoroethyl)-7,9-dihydro-8H-purin-8-imine
CAS Number2839740-79-1
PubChem CID165135384
IUPAC Name2-(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
Molecular FormulaC27H23F6N9O
Molecular Weight603.5
XLogP3.7
Topological Polar Surface Area109
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Heavy Atom Count43
Formal Charge0
Complexity991
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
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
InChIKey
NKGSHRLGUQURMS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-(4-(1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl)benzyl)-7-(2,2,2-trifluoroethyl)-7,9-dihydro-8H-purin-8-imine
CAS: 2839740-79-1
CID: 165135384
Formula: C27H23F6N9O
MW: 603.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight603.5
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Exact Mass603.19297536
Monoisotopic Mass603.19297536
Topological Polar Surface Area109 Ų
Heavy Atom Count43
Formal Charge0
Complexity991
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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