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N-Formyl Imatinib

CAT: 0572-TRC-F364790-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-F364790-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1436868-85-7
Synonyms
Benzamide, 4-[(4-formyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
Cc1ccc(NC(=O)c2ccc(CN3CCN(CC3)C=O)cc2)cc1Nc4nccc(n4)c5cccnc5
Molecular Formula
C29 H29 N7 O2
Molecular Weight
507.5863
InChI
InChI=1S/C29H29N7O2/c1-21-4-9-25(17-27(21)34-29-31-12-10-26(33-29)24-3-2-11-30-18-24)32-28(38)23-7-5-22(6-8-23)19-35-13-15-36(20-37)16-14-35/h2-12,17-18,20H,13-16,19H2,1H3,(H,32,38)(H,31,33,34)
Additionnal Information
IUPAC name: 4-[(4-formylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

N-Formyl Imatinib
CAS Number1436868-85-7
PubChem CID73348902
IUPAC Name4-[(4-formylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
Molecular FormulaC29H29N7O2
Molecular Weight507.6
XLogP3
Topological Polar Surface Area103
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count38
Formal Charge0
Complexity753
SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C=O)NC4=NC=CC(=N4)C5=CN=CC=C5
InChI
InChI=1S/C29H29N7O2/c1-21-4-9-25(17-27(21)34-29-31-12-10-26(33-29)24-3-2-11-30-18-24)32-28(38)23-7-5-22(6-8-23)19-35-13-15-36(20-37)16-14-35/h2-12,17-18,20H,13-16,19H2,1H3,(H,32,38)(H,31,33,34)
InChIKey
PFQIGKMFNNGGPR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-Formyl Imatinib
CAS: 1436868-85-7
CID: 73348902
Formula: C29H29N7O2
MW: 507.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight507.6
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass507.23827319
Monoisotopic Mass507.23827319
Topological Polar Surface Area103 Ų
Heavy Atom Count38
Formal Charge0
Complexity753
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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