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PCI-33380 5mg

CAT: 0628-A12270-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A12270-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1022899-36-0

Chemical Information

CID 168008660
CAS Number1022899-36-0
PubChem CID168008660
IUPAC NameN-[2-[4-[(E)-4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]-3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide
Molecular FormulaC46H52BF2N11O3
Molecular Weight855.8
Topological Polar Surface Area143
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count13
Heavy Atom Count63
Formal Charge0
Complexity1750
SMILES
[B-]1(N2C(=CC(=C2C=C3[N+]1=C(C=C3)CCC(=O)NCCN4CCN(CC4)C/C=C/C(=O)N5CCCC(C5)N6C7=NC=NC(=C7C(=N6)C8=CC=C(C=C8)OC9=CC=CC=C9)N)C)C)(F)F
InChI
InChI=1S/C46H52BF2N11O3/c1-32-28-33(2)58-40(32)29-36-15-14-35(59(36)47(58,48)49)16-19-41(61)51-20-23-56-26-24-55(25-27-56)21-7-11-42(62)57-22-6-8-37(30-57)60-46-43(45(50)52-31-53-46)44(54-60)34-12-17-39(18-13-34)63-38-9-4-3-5-10-38/h3-5,7,9-15,17-18,28-29,31,37H,6,8,16,19-27,30H2,1-2H3,(H,51,61)(H2,50,52,53)/b11-7+
InChIKey
YUGFMNZIROEBNV-YRNVUSSQSA-N
Chemical Structure
2D Structure
2D structure of CID 168008660
CAS: 1022899-36-0
CID: 168008660
Formula: C46H52BF2N11O3
MW: 855.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight855.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count13
Exact Mass855.4315711
Monoisotopic Mass855.4315711
Topological Polar Surface Area143 Ų
Heavy Atom Count63
Formal Charge0
Complexity1750
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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