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Lyn-IN-1 1mg

CAT: 0628-A16265-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A16265-1Size:1 mg
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CAS Number
887650-05-7

Chemical Information

Lyn-IN-1
CAS Number887650-05-7
PubChem CID24853523
IUPAC Name4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(5-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
Molecular FormulaC30H31F3N8O
Molecular Weight576.6
XLogP4.1
Topological Polar Surface Area99.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Heavy Atom Count42
Formal Charge0
Complexity864
SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC(=C(C=C2)CN3CC[C@@H](C3)N(C)C)C(F)(F)F)NC4=NC=C(C=N4)C5=CN=CN=C5
InChI
InChI=1S/C30H31F3N8O/c1-19-4-7-24(11-27(19)39-29-36-14-23(15-37-29)22-12-34-18-35-13-22)38-28(42)20-5-6-21(26(10-20)30(31,32)33)16-41-9-8-25(17-41)40(2)3/h4-7,10-15,18,25H,8-9,16-17H2,1-3H3,(H,38,42)(H,36,37,39)/t25-/m0/s1
InChIKey
ZOPBZHLJXQAQON-VWLOTQADSA-N
Chemical Structure
2D Structure
2D structure of Lyn-IN-1
CAS: 887650-05-7
CID: 24853523
Formula: C30H31F3N8O
MW: 576.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight576.6
XLogP34.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass576.25729213
Monoisotopic Mass576.25729213
Topological Polar Surface Area99.2 Ų
Heavy Atom Count42
Formal Charge0
Complexity864
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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