Dasatinib carbaldehyde 25mg

CAT: 0628-A19627-25Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0628-A19627-25Size:25 mg

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CAS Number

2112837-79-1

Chemical Information

Dasatinib carbaldehyde

CAS Number	2112837-79-1
PubChem CID	138377562
IUPAC Name	N-(2-chloro-6-methylphenyl)-2-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
Molecular Formula	C21H22ClN7O2S
Molecular Weight	472.0
XLogP	3.7
Topological Polar Surface Area	132
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Heavy Atom Count	32
Formal Charge	0
Complexity	654

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

CAS: 2112837-79-1

CID: 138377562

Formula: C21H22ClN7O2S

MW: 472.0

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	472.0
XLogP3	3.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	471.1244218
Monoisotopic Mass	471.1244218
Topological Polar Surface Area	132 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	654
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Dasatinib carbaldehyde 25mg

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