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EPZ-5676 50mg

CAT: 0628-A12735-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A12735-50Size:50 mg
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CAS Number
1380288-87-8

Chemical Information

Pinometostat

Pinometostat (EPZ-5676) is a potent DOT1L histone methyltransferase inhibitor.

CAS Number1380288-87-8
PubChem CID57345410
IUPAC Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
Molecular FormulaC30H42N8O3
Molecular Weight562.7
XLogP4.3
Topological Polar Surface Area151
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Heavy Atom Count41
Formal Charge0
Complexity884
SMILES
CC(C)N(C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)C4CC(C4)CCC5=NC6=C(N5)C=C(C=C6)C(C)(C)C
InChI
InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17?,19?,22-,25-,26-,29-/m1/s1
InChIKey
LXFOLMYKSYSZQS-XKHGBIBOSA-N
Chemical Structure
2D Structure
2D structure of Pinometostat
CAS: 1380288-87-8
CID: 57345410
Formula: C30H42N8O3
MW: 562.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight562.7
XLogP34.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass562.33798723
Monoisotopic Mass562.33798723
Topological Polar Surface Area151 Ų
Heavy Atom Count41
Formal Charge0
Complexity884
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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