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VX 680

CAT: 0926-FM28353Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-FM28353Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
639089-54-6
Synonyms
Tozasertib; N-[4-[[4- (4-Methyl-1-piperazinyl) -6-[ (5-methyl-1H-pyrazol-3-yl) amino]-2-pyrimidinyl]thio]phenyl]cyclopropanecarboxamide; M K 0457
MDL Number
MFCD13185152
Smiles
CC1=CC (=NN1) NC2=CC (=NC (=N2) SC3=CC=C (C=C3) NC (=O) C4CC4) N5CCN (CC5) C
Molecular Formula
C23H28N8OS
Molecular Weight
464.59 g/mol
Controlled
No

Chemical Information

Tozasertib

N-[4-[[4-(4-methyl-1-piperazinyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyrimidinyl]thio]phenyl]cyclopropanecarboxamide is a N-arylpiperazine.

CAS Number639089-54-6
PubChem CID5494449
IUPAC NameN-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
Molecular FormulaC23H28N8OS
Molecular Weight464.6
XLogP3.4
Topological Polar Surface Area127
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity650
SMILES
CC1=CC(=NN1)NC2=CC(=NC(=N2)SC3=CC=C(C=C3)NC(=O)C4CC4)N5CCN(CC5)C
InChI
InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
InChIKey
GCIKSSRWRFVXBI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tozasertib
CAS: 639089-54-6
CID: 5494449
Formula: C23H28N8OS
MW: 464.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight464.6
XLogP33.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass464.21067872
Monoisotopic Mass464.21067872
Topological Polar Surface Area127 Ų
Heavy Atom Count33
Formal Charge0
Complexity650
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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