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XL413

CAT: 0127-BUP02717-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP02717-01Size:1 mg
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CAS Number
1169558-38-6
Purity
=98%
Smiles
O=C1C2=C(C=3C(O2)=CC=C(Cl)C3)NC(=N1)[C@@H]4CCCN4

Chemical Information

Bms-863233

XL413 is a benzofuropyrimidine that is 3,4-dihydro[1]benzofuro[3,2-d]pyrimidine substituted by (2S)-pyrrolidin-2-yl, oxo and chloro groups at positions 2, 4, and 8, respectively. It is a potent ATP competitive inhibitor of Cdc7 kinase (IC50 = 3.4 nM) and exhibits anticancer properties. It has a role as an antineoplastic agent and an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a benzofuropyrimidine, an organochlorine compound and a member of pyrrolidines.

CAS Number1169558-38-6
PubChem CID135564632
IUPAC Name8-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
Molecular FormulaC14H12ClN3O2
Molecular Weight289.71
XLogP2.2
Topological Polar Surface Area66.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count20
Formal Charge0
Complexity456
SMILES
C1C[C@H](NC1)C2=NC3=C(C(=O)N2)OC4=C3C=C(C=C4)Cl
InChI
InChI=1S/C14H12ClN3O2/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9/h3-4,6,9,16H,1-2,5H2,(H,17,18,19)/t9-/m0/s1
InChIKey
JJWLXRKVUJDJKG-VIFPVBQESA-N
Chemical Structure
2D Structure
2D structure of Bms-863233
CAS: 1169558-38-6
CID: 135564632
Formula: C14H12ClN3O2
MW: 289.71
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight289.71
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass289.0618043
Monoisotopic Mass289.0618043
Topological Polar Surface Area66.6 Ų
Heavy Atom Count20
Formal Charge0
Complexity456
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
UWB55838-01XL413
B1015-5XL413 hydrochloride

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