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2- (Hydroxymethyl) -4-methyl sunitinib

CAT: 0926-CVD53390-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-CVD53390-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2377533-90-7
Smiles
CCN (CC) CCNC (=O) C1=C (NC (=C1C) C=C2C3=C (C=CC (=C3) F) NC2=O) CO
Molecular Formula
C22H27FN4O3
Molecular Weight
414.5 g/mol
Controlled
No

Chemical Information

2-(Hydroxymethyl)-4-methyl sunitinib
CAS Number2377533-90-7
PubChem CID154631481
IUPAC NameN-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-(hydroxymethyl)-4-methyl-1H-pyrrole-3-carboxamide
Molecular FormulaC22H27FN4O3
Molecular Weight414.5
XLogP1.4
Topological Polar Surface Area97.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count30
Formal Charge0
Complexity654
SMILES
CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O)CO
InChI
InChI=1S/C22H27FN4O3/c1-4-27(5-2)9-8-24-22(30)20-13(3)18(25-19(20)12-28)11-16-15-10-14(23)6-7-17(15)26-21(16)29/h6-7,10-11,25,28H,4-5,8-9,12H2,1-3H3,(H,24,30)(H,26,29)/b16-11-
InChIKey
YFTKJXFWCPDQHJ-WJDWOHSUSA-N
Chemical Structure
2D Structure
2D structure of 2-(Hydroxymethyl)-4-methyl sunitinib
CAS: 2377533-90-7
CID: 154631481
Formula: C22H27FN4O3
MW: 414.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight414.5
XLogP31.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass414.20671890
Monoisotopic Mass414.20671890
Topological Polar Surface Area97.5 Ų
Heavy Atom Count30
Formal Charge0
Complexity654
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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