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XMU-MP-3

CAT: 0607-BA3117-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-BA3117-1Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2031152-08-4
Form
A solid
Molecular Formula
C27H27F3N8O
Molecular Weight
536.55
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Xmu-MP-3
CAS Number2031152-08-4
PubChem CID122648639
IUPAC NameN-[3-[2-[(2,5-dimethylpyrazol-3-yl)amino]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
Molecular FormulaC27H27F3N8O
Molecular Weight536.6
XLogP5.2
Topological Polar Surface Area91.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count39
Formal Charge0
Complexity848
SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)N3CC4=CN=C(N=C4N(C3)C)NC5=CC(=NN5C)C
InChI
InChI=1S/C27H27F3N8O/c1-16-8-9-21(32-25(39)18-6-5-7-20(11-18)27(28,29)30)12-22(16)38-14-19-13-31-26(34-24(19)36(3)15-38)33-23-10-17(2)35-37(23)4/h5-13H,14-15H2,1-4H3,(H,32,39)(H,31,33,34)
InChIKey
MCEWMWAJAOMTBE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Xmu-MP-3
CAS: 2031152-08-4
CID: 122648639
Formula: C27H27F3N8O
MW: 536.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight536.6
XLogP35.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass536.22599200
Monoisotopic Mass536.22599200
Topological Polar Surface Area91.2 Ų
Heavy Atom Count39
Formal Charge0
Complexity848
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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