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MTOR inhibitor 9b

CAT: 0127-BUP02555-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP02555-01Size:5 mg
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CAS Number
1144075-34-2
Purity
=98%
Smiles
N(C(NCC)=O)C1=CC=C(C2=NC(=C3C(=N2)C=CS3)N4CC5OC(C4)CC5)C=C1

Chemical Information

mTOR inhibitor 9b
CAS Number1144075-34-2
PubChem CID46227599
IUPAC Name1-ethyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea
Molecular FormulaC21H23N5O2S
Molecular Weight409.5
XLogP3
Topological Polar Surface Area108
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity575
SMILES
CCNC(=O)NC1=CC=C(C=C1)C2=NC3=C(C(=N2)N4CC5CCC(C4)O5)SC=C3
InChI
InChI=1S/C21H23N5O2S/c1-2-22-21(27)23-14-5-3-13(4-6-14)19-24-17-9-10-29-18(17)20(25-19)26-11-15-7-8-16(12-26)28-15/h3-6,9-10,15-16H,2,7-8,11-12H2,1H3,(H2,22,23,27)
InChIKey
XQXVCGDWWAHZSJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of mTOR inhibitor 9b
CAS: 1144075-34-2
CID: 46227599
Formula: C21H23N5O2S
MW: 409.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight409.5
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass409.15724617
Monoisotopic Mass409.15724617
Topological Polar Surface Area108 Ų
Heavy Atom Count29
Formal Charge0
Complexity575
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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