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Imatinib 4-Benzoic Acid

CAT: 0572-TRC-M246760-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M246760-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1356565-49-5
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
Cc1ccc(NC(=O)c2ccc(CN3CCN(Cc4ccc(cc4)C(=O)O)CC3)cc2)cc1Nc5nccc(n5)c6cccnc6
Molecular Formula
C36 H35 N7 O3
Molecular Weight
613.708
InChI
InChI=1S/C36H35N7O3/c1-25-4-13-31(21-33(25)41-36-38-16-14-32(40-36)30-3-2-15-37-22-30)39-34(44)28-9-5-26(6-10-28)23-42-17-19-43(20-18-42)24-27-7-11-29(12-8-27)35(45)46/h2-16,21-22H,17-20,23-24H2,1H3,(H,39,44)(H,45,46)(H,38,40,41)
Additionnal Information
IUPAC name: 4-[[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]methyl]benzoic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Imatinib 4-Benzoic Acid
CAS Number1356565-49-5
PubChem CID68027185
IUPAC Name4-[[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]methyl]benzoic acid
Molecular FormulaC36H35N7O3
Molecular Weight613.7
XLogP2.3
Topological Polar Surface Area124
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Heavy Atom Count46
Formal Charge0
Complexity961
SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)CC4=CC=C(C=C4)C(=O)O)NC5=NC=CC(=N5)C6=CN=CC=C6
InChI
InChI=1S/C36H35N7O3/c1-25-4-13-31(21-33(25)41-36-38-16-14-32(40-36)30-3-2-15-37-22-30)39-34(44)28-9-5-26(6-10-28)23-42-17-19-43(20-18-42)24-27-7-11-29(12-8-27)35(45)46/h2-16,21-22H,17-20,23-24H2,1H3,(H,39,44)(H,45,46)(H,38,40,41)
InChIKey
NQXBXYCDWMUITM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Imatinib 4-Benzoic Acid
CAS: 1356565-49-5
CID: 68027185
Formula: C36H35N7O3
MW: 613.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight613.7
XLogP32.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Exact Mass613.28013800
Monoisotopic Mass613.28013800
Topological Polar Surface Area124 Ų
Heavy Atom Count46
Formal Charge0
Complexity961
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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