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Dasatinib Carbaldehyde

CAT: 0572-TRC-D322390-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D322390-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2112837-79-1
Synonyms
5-Thiazolecarboxamide, N-(2-chloro-6-methylphenyl)-2-[[6-(4-formyl-1-piperazinyl)-2-methyl-4-pyrimidinyl]amino]- (ACI); N-(2-Chloro-6-methylphenyl)-2-[[6-(4-formyl-1-piperazinyl)-2-methyl-4-pyrimidinyl]amino]-5-thiazolecarboxamide (ACI)
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
Cc1cccc(Cl)c1NC(=O)c2cnc(Nc3cc(nc(C)n3)N4CCN(CC4)C=O)s2
Molecular Formula
C21 H22 Cl N7 O2 S
Molecular Weight
471.96
InChI
InChI=1S/C21H22ClN7O2S/c1-13-4-3-5-15(22)19(13)27-20(31)16-11-23-21(32-16)26-17-10-18(25-14(2)24-17)29-8-6-28(12-30)7-9-29/h3-5,10-12H,6-9H2,1-2H3,(H,27,31)(H,23,24,25,26)
Additionnal Information
IUPAC name: N-(2-chloro-6-methylphenyl)-2-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Dasatinib carbaldehyde
CAS Number2112837-79-1
PubChem CID138377562
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
Molecular FormulaC21H22ClN7O2S
Molecular Weight472.0
XLogP3.7
Topological Polar Surface Area132
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity654
SMILES
CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)C=O
InChI
InChI=1S/C21H22ClN7O2S/c1-13-4-3-5-15(22)19(13)27-20(31)16-11-23-21(32-16)26-17-10-18(25-14(2)24-17)29-8-6-28(12-30)7-9-29/h3-5,10-12H,6-9H2,1-2H3,(H,27,31)(H,23,24,25,26)
InChIKey
BKDGDNUWAYNWBA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dasatinib carbaldehyde
CAS: 2112837-79-1
CID: 138377562
Formula: C21H22ClN7O2S
MW: 472.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight472.0
XLogP33.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass471.1244218
Monoisotopic Mass471.1244218
Topological Polar Surface Area132 Ų
Heavy Atom Count32
Formal Charge0
Complexity654
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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