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WH-4-025

CAT: 0607-BA6254-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA6254-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1876463-35-2
Form
A solid
Molecular Formula
C39H38F3N7O5
Molecular Weight
741.76
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

2-Methyl-5-((3-(trifluoromethyl)phenyl)carbamoyl)phenyl (2,4-dimethoxyphenyl)(2-((4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)carbamate
CAS Number1876463-35-2
PubChem CID73707529
IUPAC Name[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2,4-dimethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
Molecular FormulaC39H38F3N7O5
Molecular Weight741.8
XLogP7.3
Topological Polar Surface Area121
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count11
Heavy Atom Count54
Formal Charge0
Complexity1200
SMILES
CC1=C(C=C(C=C1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)OC(=O)N(C3=C(C=C(C=C3)OC)OC)C4=NC(=NC=C4)NC5=CC=C(C=C5)N6CCN(CC6)C
InChI
InChI=1S/C39H38F3N7O5/c1-25-8-9-26(36(50)44-29-7-5-6-27(23-29)39(40,41)42)22-33(25)54-38(51)49(32-15-14-31(52-3)24-34(32)53-4)35-16-17-43-37(46-35)45-28-10-12-30(13-11-28)48-20-18-47(2)19-21-48/h5-17,22-24H,18-21H2,1-4H3,(H,44,50)(H,43,45,46)
InChIKey
MWWDOHSKUDECFQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Methyl-5-((3-(trifluoromethyl)phenyl)carbamoyl)phenyl (2,4-dimethoxyphenyl)(2-((4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)carbamate
CAS: 1876463-35-2
CID: 73707529
Formula: C39H38F3N7O5
MW: 741.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight741.8
XLogP37.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count11
Exact Mass741.28865182
Monoisotopic Mass741.28865182
Topological Polar Surface Area121 Ų
Heavy Atom Count54
Formal Charge0
Complexity1200
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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