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CHMFL-BMX-078

CAT: 0607-BA8811-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0607-BA8811-100Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1808288-51-8
Form
A solid
Molecular Formula
C33H35N7O6
Molecular Weight
625.67
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

2-((3-acrylamido-4-methylphenyl)amino)-N-(2-methyl-5-(3,4,5-trimethoxybenzamido)phenyl)-4-(methylamino)pyrimidine-5-carboxamide

type II irreversible bone marrow kinase in the X chromosome (BMX) kinase inhibitor; structure in first source

CAS Number1808288-51-8
PubChem CID122633900
IUPAC Name4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]-N-[2-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]phenyl]pyrimidine-5-carboxamide
Molecular FormulaC33H35N7O6
Molecular Weight625.7
XLogP5
Topological Polar Surface Area165
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Heavy Atom Count46
Formal Charge0
Complexity1020
SMILES
CC1=C(C=C(C=C1)NC2=NC=C(C(=N2)NC)C(=O)NC3=C(C=CC(=C3)NC(=O)C4=CC(=C(C(=C4)OC)OC)OC)C)NC(=O)C=C
InChI
InChI=1S/C33H35N7O6/c1-8-28(41)38-24-16-22(12-10-18(24)2)37-33-35-17-23(30(34-4)40-33)32(43)39-25-15-21(11-9-19(25)3)36-31(42)20-13-26(44-5)29(46-7)27(14-20)45-6/h8-17H,1H2,2-7H3,(H,36,42)(H,38,41)(H,39,43)(H2,34,35,37,40)
InChIKey
XURALSVDCFXBAX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-((3-acrylamido-4-methylphenyl)amino)-N-(2-methyl-5-(3,4,5-trimethoxybenzamido)phenyl)-4-(methylamino)pyrimidine-5-carboxamide
CAS: 1808288-51-8
CID: 122633900
Formula: C33H35N7O6
MW: 625.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight625.7
XLogP35
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Exact Mass625.26488186
Monoisotopic Mass625.26488186
Topological Polar Surface Area165 Ų
Heavy Atom Count46
Formal Charge0
Complexity1020
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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