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DGY-06-116

CAT: 0607-BA9020-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0607-BA9020-100Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2556836-50-9
Form
A solid
Molecular Formula
C32H33ClN8O2
Molecular Weight
597.11
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

4-((2-Acrylamidophenyl)amino)-N-(2-chloro-6-methylphenyl)-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidine-5-carboxamide
CAS Number2556836-50-9
PubChem CID154573782
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
Molecular FormulaC32H33ClN8O2
Molecular Weight597.1
XLogP6
Topological Polar Surface Area115
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count43
Formal Charge0
Complexity925
SMILES
CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(N=C2NC3=CC=CC=C3NC(=O)C=C)NC4=CC=C(C=C4)N5CCN(CC5)C
InChI
InChI=1S/C32H33ClN8O2/c1-4-28(42)36-26-10-5-6-11-27(26)37-30-24(31(43)38-29-21(2)8-7-9-25(29)33)20-34-32(39-30)35-22-12-14-23(15-13-22)41-18-16-40(3)17-19-41/h4-15,20H,1,16-19H2,2-3H3,(H,36,42)(H,38,43)(H2,34,35,37,39)
InChIKey
HLRQYOGLZWIOPA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-((2-Acrylamidophenyl)amino)-N-(2-chloro-6-methylphenyl)-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidine-5-carboxamide
CAS: 2556836-50-9
CID: 154573782
Formula: C32H33ClN8O2
MW: 597.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight597.1
XLogP36
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass596.2415000
Monoisotopic Mass596.2415000
Topological Polar Surface Area115 Ų
Heavy Atom Count43
Formal Charge0
Complexity925
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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