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Apixaban impurity 2

CAT: 0013-GTR19280946-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19280946-02Size:50 mg
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Description
Apixaban impurity 2 is an impurity of Apixaban.
CAS Number
2187409-01-2
Smiles
O=C (N) C1=NN (C2=CC=C (OC) C=C2) C=3C (=O) N (C4=CC=C (C=C4) NCCCCC (=O) N) CCC13
Molecular Formula
C25H28N6O4
Molecular Weight
476.54
Notes
For research use only.

Chemical Information

6-(4-((5-amino-5-oxopentyl)amino)phenyl)-1-(4-methoxyphenyl)-7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide
CAS Number2187409-01-2
PubChem CID78358433
IUPAC Name6-[4-[(5-amino-5-oxopentyl)amino]phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
Molecular FormulaC25H28N6O4
Molecular Weight476.5
XLogP2
Topological Polar Surface Area146
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count35
Formal Charge0
Complexity750
SMILES
COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)NCCCCC(=O)N)C(=N2)C(=O)N
InChI
InChI=1S/C25H28N6O4/c1-35-19-11-9-18(10-12-19)31-23-20(22(29-31)24(27)33)13-15-30(25(23)34)17-7-5-16(6-8-17)28-14-3-2-4-21(26)32/h5-12,28H,2-4,13-15H2,1H3,(H2,26,32)(H2,27,33)
InChIKey
OTKSZZJZOVQZCB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-(4-((5-amino-5-oxopentyl)amino)phenyl)-1-(4-methoxyphenyl)-7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide
CAS: 2187409-01-2
CID: 78358433
Formula: C25H28N6O4
MW: 476.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight476.5
XLogP32
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass476.21720340
Monoisotopic Mass476.21720340
Topological Polar Surface Area146 Ų
Heavy Atom Count35
Formal Charge0
Complexity750
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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