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JWG-071 100mg

CAT: 0628-A24199-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A24199-100Size:100 mg
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CAS Number
2250323-50-1

Chemical Information

11-(sec-Butyl)-2-((2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl)phenyl)amino)-5-methyl-5,11-dihydro-6H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6-one
CAS Number2250323-50-1
PubChem CID131842089
IUPAC Name11-butan-2-yl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one
Molecular FormulaC34H44N8O3
Molecular Weight612.8
XLogP4.3
Topological Polar Surface Area97.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count45
Formal Charge0
Complexity1000
SMILES
CCC(C)N1C2=CC=CC=C2C(=O)N(C3=CN=C(N=C31)NC4=C(C=C(C=C4)C(=O)N5CCC(CC5)N6CCN(CC6)C)OC)C
InChI
InChI=1S/C34H44N8O3/c1-6-23(2)42-28-10-8-7-9-26(28)33(44)39(4)29-22-35-34(37-31(29)42)36-27-12-11-24(21-30(27)45-5)32(43)41-15-13-25(14-16-41)40-19-17-38(3)18-20-40/h7-12,21-23,25H,6,13-20H2,1-5H3,(H,35,36,37)
InChIKey
ACWOMSOYIIVIRV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 11-(sec-Butyl)-2-((2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl)phenyl)amino)-5-methyl-5,11-dihydro-6H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6-one
CAS: 2250323-50-1
CID: 131842089
Formula: C34H44N8O3
MW: 612.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight612.8
XLogP34.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass612.35363730
Monoisotopic Mass612.35363730
Topological Polar Surface Area97.4 Ų
Heavy Atom Count45
Formal Charge0
Complexity1000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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