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Bemcentinib

CAT: 0127-BUP15305-06Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP15305-06Size:200 mg
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CAS Number
1037624-75-1
Synonyms
R428, BGB324
Purity
=95%
Smiles
Nc1nc(Nc2ccc3CC[C@@H](CCc3c2)N2CCCC2)nn1-c1cc2CCCc3ccccc3-c2nn1

Chemical Information

Bemcentinib

Bemcentinib has been investigated for the treatment of Non-Small Cell Lung Cancer.

CAS Number1037624-75-1
PubChem CID46215462
IUPAC Name1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine
Molecular FormulaC30H34N8
Molecular Weight506.6
XLogP5.5
Topological Polar Surface Area97.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count38
Formal Charge0
Complexity775
SMILES
C1CCN(C1)[C@H]2CCC3=C(CC2)C=C(C=C3)NC4=NN(C(=N4)N)C5=NN=C6C(=C5)CCCC7=CC=CC=C76
InChI
InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/t25-/m0/s1
InChIKey
KXMZDGSRSGHMMK-VWLOTQADSA-N
Chemical Structure
2D Structure
2D structure of Bemcentinib
CAS: 1037624-75-1
CID: 46215462
Formula: C30H34N8
MW: 506.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight506.6
XLogP35.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass506.29064312
Monoisotopic Mass506.29064312
Topological Polar Surface Area97.8 Ų
Heavy Atom Count38
Formal Charge0
Complexity775
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T6269-01Bemcentinib
S2841-5mgBemcentinib (R428)
HY-15150SBemcentinib-d8
HY-15150GBemcentinib (GMP)
HY-15150C(R) -Bemcentinib
HY-15150R-01Bemcentinib (Standard)

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