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Trametinib Impurity-I

CAT: 0572-TRC-T138340-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T138340-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1383430-03-2
Synonyms
Trametinib Impurity-I; Acetamide, N-[3-[3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)imino]-3,4,5,6,7,8-hexahydro-8-hydroxy-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl]-; N-[3-[3-Cyclopropyl-5-[(2-fluoro-4-iodophenyl)imino]-3,4,5,6,7,8-hexahydro-8-hydroxy-6,8-di
Hazard Statement
Causes skin irritation
Smiles
CN1C(=O)C(C)(O)C2=C(C(=O)N(C3CC3)C(=O)N2c4cccc(NC(=O)C)c4)C1=Nc5ccc(I)cc5F
Molecular Formula
C26 H23 F I N5 O5
Molecular Weight
631.394
InChI
InChI=1S/C26H23FIN5O5/c1-13(34)29-15-5-4-6-17(12-15)32-21-20(23(35)33(25(32)37)16-8-9-16)22(31(3)24(36)26(21,2)38)30-19-10-7-14(28)11-18(19)27/h4-7,10-12,16,38H,8-9H2,1-3H3,(H,29,34)
Additionnal Information
IUPAC name: N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodophenyl)imino-8-hydroxy-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Trametinib Impurity-I
CAS Number1383430-03-2
PubChem CID70372515
IUPAC NameN-[3-[3-cyclopropyl-5-(2-fluoro-4-iodophenyl)imino-8-hydroxy-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
Molecular FormulaC26H23FIN5O5
Molecular Weight631.4
XLogP2
Topological Polar Surface Area123
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count38
Formal Charge0
Complexity1130
SMILES
CC(=O)NC1=CC(=CC=C1)N2C3=C(C(=NC4=C(C=C(C=C4)I)F)N(C(=O)C3(C)O)C)C(=O)N(C2=O)C5CC5
InChI
InChI=1S/C26H23FIN5O5/c1-13(34)29-15-5-4-6-17(12-15)32-21-20(23(35)33(25(32)37)16-8-9-16)22(31(3)24(36)26(21,2)38)30-19-10-7-14(28)11-18(19)27/h4-7,10-12,16,38H,8-9H2,1-3H3,(H,29,34)
InChIKey
PZDRAVCDHCXECY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Trametinib Impurity-I
CAS: 1383430-03-2
CID: 70372515
Formula: C26H23FIN5O5
MW: 631.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight631.4
XLogP32
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass631.07279
Monoisotopic Mass631.07279
Topological Polar Surface Area123 Ų
Heavy Atom Count38
Formal Charge0
Complexity1130
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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