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AX-15836 25mg

CAT: 0628-A20034-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A20034-25Size:25 mg
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CAS Number
2035509-96-5

Chemical Information

2-[2-Ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CAS Number2035509-96-5
PubChem CID122705989
IUPAC Name2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one
Molecular FormulaC32H40N8O5S
Molecular Weight648.8
XLogP2.4
Topological Polar Surface Area140
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Heavy Atom Count46
Formal Charge0
Complexity1170
SMILES
CCOC1=C(C=CC(=C1)C(=O)N2CCC(CC2)N3CCN(CC3)C)NC4=NC=C5C(=N4)N(C6=CC=CC=C6C(=O)N5C)S(=O)(=O)C
InChI
InChI=1S/C32H40N8O5S/c1-5-45-28-20-22(30(41)39-14-12-23(13-15-39)38-18-16-36(2)17-19-38)10-11-25(28)34-32-33-21-27-29(35-32)40(46(4,43)44)26-9-7-6-8-24(26)31(42)37(27)3/h6-11,20-21,23H,5,12-19H2,1-4H3,(H,33,34,35)
InChIKey
HTFNVAVTYILUCF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[2-Ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CAS: 2035509-96-5
CID: 122705989
Formula: C32H40N8O5S
MW: 648.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight648.8
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Exact Mass648.28423758
Monoisotopic Mass648.28423758
Topological Polar Surface Area140 Ų
Heavy Atom Count46
Formal Charge0
Complexity1170
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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