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Mutant IDH1-IN-2

CAT: 0127-BUP15251-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP15251-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1429176-69-1
Purity
=98%
Smiles
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCC(F)(F)CC3)cc2)n1

Chemical Information

Mutant IDH1-IN-2
CAS Number1429176-69-1
PubChem CID71515481
IUPAC Name(4S)-3-[2-[[(1S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
Molecular FormulaC24H31F2N5O2
Molecular Weight459.5
XLogP4.7
Topological Polar Surface Area70.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity649
SMILES
C[C@@H](C1=CC=C(C=C1)CN2CCC(CC2)(F)F)NC3=NC=CC(=N3)N4[C@H](COC4=O)C(C)C
InChI
InChI=1S/C24H31F2N5O2/c1-16(2)20-15-33-23(32)31(20)21-8-11-27-22(29-21)28-17(3)19-6-4-18(5-7-19)14-30-12-9-24(25,26)10-13-30/h4-8,11,16-17,20H,9-10,12-15H2,1-3H3,(H,27,28,29)/t17-,20+/m0/s1
InChIKey
OCZCXJFDMAWAIM-FXAWDEMLSA-N
Chemical Structure
2D Structure
2D structure of Mutant IDH1-IN-2
CAS: 1429176-69-1
CID: 71515481
Formula: C24H31F2N5O2
MW: 459.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight459.5
XLogP34.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass459.24458157
Monoisotopic Mass459.24458157
Topological Polar Surface Area70.6 Ų
Heavy Atom Count33
Formal Charge0
Complexity649
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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