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PI3K-IN-22

CAT: 0607-BA8725-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-BA8725-1Size:1 mg
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CAS Number
1202884-94-3
Molecular Formula
C31H35F3N8O3
Molecular Weight
624.66
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

N-(2-(Dimethylamino)ethyl)-N-methyl-4-(((4-(4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo(2,3-d)pyrimidin-2-yl)phenyl)carbamoyl)amino)benzamide

CAY10626 is a member of ureas.

CAS Number1202884-94-3
PubChem CID44599690
IUPAC NameN-[2-(dimethylamino)ethyl]-N-methyl-4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzamide
Molecular FormulaC31H35F3N8O3
Molecular Weight624.7
XLogP3.5
Topological Polar Surface Area108
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Heavy Atom Count45
Formal Charge0
Complexity968
SMILES
CN(C)CCN(C)C(=O)C1=CC=C(C=C1)NC(=O)NC2=CC=C(C=C2)C3=NC4=C(C=CN4CC(F)(F)F)C(=N3)N5CCOCC5
InChI
InChI=1S/C31H35F3N8O3/c1-39(2)14-15-40(3)29(43)22-6-10-24(11-7-22)36-30(44)35-23-8-4-21(5-9-23)26-37-27(41-16-18-45-19-17-41)25-12-13-42(28(25)38-26)20-31(32,33)34/h4-13H,14-20H2,1-3H3,(H2,35,36,44)
InChIKey
GMASZVAHNYVURN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(2-(Dimethylamino)ethyl)-N-methyl-4-(((4-(4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo(2,3-d)pyrimidin-2-yl)phenyl)carbamoyl)amino)benzamide
CAS: 1202884-94-3
CID: 44599690
Formula: C31H35F3N8O3
MW: 624.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight624.7
XLogP33.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass624.27842149
Monoisotopic Mass624.27842149
Topological Polar Surface Area108 Ų
Heavy Atom Count45
Formal Charge0
Complexity968
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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