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(R) -MIK665 5mg

CAT: 0628-A18359-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A18359-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1799831-02-9

Chemical Information

(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CAS Number1799831-02-9
PubChem CID118157243
IUPAC Name(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
Molecular FormulaC47H44ClFN6O6S
Molecular Weight875.4
XLogP6.8
Topological Polar Surface Area161
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count14
Rotatable Bond Count16
Heavy Atom Count62
Formal Charge0
Complexity1390
SMILES
CC1=C(C=CC(=C1Cl)OCCN2CCN(CC2)C)C3=C(SC4=NC=NC(=C34)O[C@H](CC5=CC=CC=C5OCC6=NC(=NC=C6)C7=CC=CC=C7OC)C(=O)O)C8=CC=C(C=C8)F
InChI
InChI=1S/C47H44ClFN6O6S/c1-29-34(16-17-38(42(29)48)59-25-24-55-22-20-54(2)21-23-55)40-41-45(51-28-52-46(41)62-43(40)30-12-14-32(49)15-13-30)61-39(47(56)57)26-31-8-4-6-10-36(31)60-27-33-18-19-50-44(53-33)35-9-5-7-11-37(35)58-3/h4-19,28,39H,20-27H2,1-3H3,(H,56,57)/t39-/m1/s1
InChIKey
PKYIMGFMRFVOMB-LDLOPFEMSA-N
Chemical Structure
2D Structure
2D structure of (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CAS: 1799831-02-9
CID: 118157243
Formula: C47H44ClFN6O6S
MW: 875.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight875.4
XLogP36.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count14
Rotatable Bond Count16
Exact Mass874.2715602
Monoisotopic Mass874.2715602
Topological Polar Surface Area161 Ų
Heavy Atom Count62
Formal Charge0
Complexity1390
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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