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PI3K-IN-36

CAT: 0607-BA8757-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-BA8757-1Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1401436-93-8
Form
A solid
Molecular Formula
C30H36F2N8O
Molecular Weight
562.66
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

PI3K-IN-36
CAS Number1401436-93-8
PubChem CID66571372
IUPAC Name4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-piperidin-4-ylphenyl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
Molecular FormulaC30H36F2N8O
Molecular Weight562.7
XLogP5.2
Topological Polar Surface Area93
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count41
Formal Charge0
Complexity826
SMILES
CC(C)(CC1=CC=CC=C1C2CCNCC2)NC3=NC(=NC(=N3)N4CCOCC4)N5C6=CC=CC=C6N=C5C(F)F
InChI
InChI=1S/C30H36F2N8O/c1-30(2,19-21-7-3-4-8-22(21)20-11-13-33-14-12-20)38-27-35-28(39-15-17-41-18-16-39)37-29(36-27)40-24-10-6-5-9-23(24)34-26(40)25(31)32/h3-10,20,25,33H,11-19H2,1-2H3,(H,35,36,37,38)
InChIKey
YLLUIILPJZBRRN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PI3K-IN-36
CAS: 1401436-93-8
CID: 66571372
Formula: C30H36F2N8O
MW: 562.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight562.7
XLogP35.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass562.29801413
Monoisotopic Mass562.29801413
Topological Polar Surface Area93 Ų
Heavy Atom Count41
Formal Charge0
Complexity826
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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