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Centrinone 10mg

CAT: 0628-A20858-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A20858-10Size:10 mg
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CAS Number
1798871-30-3

Chemical Information

Centrinone
CAS Number1798871-30-3
PubChem CID91801159
IUPAC Name2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine
Molecular FormulaC26H25F2N7O6S2
Molecular Weight633.7
XLogP4.3
Topological Polar Surface Area202
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count9
Heavy Atom Count43
Formal Charge0
Complexity1040
SMILES
CC1=CC(=NN1)NC2=C(C(=NC(=N2)SC3=C(C=C(C=C3)S(=O)(=O)CC4=C(C(=CC=C4)[N+](=O)[O-])F)F)N5CCOCC5)OC
InChI
InChI=1S/C26H25F2N7O6S2/c1-15-12-21(33-32-15)29-24-23(40-2)25(34-8-10-41-11-9-34)31-26(30-24)42-20-7-6-17(13-18(20)27)43(38,39)14-16-4-3-5-19(22(16)28)35(36)37/h3-7,12-13H,8-11,14H2,1-2H3,(H2,29,30,31,32,33)
InChIKey
HHJSKDRCUMVWKF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Centrinone
CAS: 1798871-30-3
CID: 91801159
Formula: C26H25F2N7O6S2
MW: 633.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight633.7
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count9
Exact Mass633.12758021
Monoisotopic Mass633.12758021
Topological Polar Surface Area202 Ų
Heavy Atom Count43
Formal Charge0
Complexity1040
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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