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XMD17-109

CAT: 0127-BISN0221-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BISN0221-01Size:10 mg
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CAS Number
1435488-37-1
MDL Number
MFCD26142929
Purity
98%
Smiles
CCOc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C5CCCC5)c3n2)C(=O)N6CCC(CC6)N7CCN(C)CC7
Notes
MAPK/ERK Signalling Pathway

Chemical Information

Xmd17-109
CAS Number1435488-37-1
PubChem CID71604307
IUPAC Name11-cyclopentyl-2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one
Molecular FormulaC36H46N8O3
Molecular Weight638.8
XLogP4.7
Topological Polar Surface Area97.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count47
Formal Charge0
Complexity1060
SMILES
CCOC1=C(C=CC(=C1)C(=O)N2CCC(CC2)N3CCN(CC3)C)NC4=NC=C5C(=N4)N(C6=CC=CC=C6C(=O)N5C)C7CCCC7
InChI
InChI=1S/C36H46N8O3/c1-4-47-32-23-25(34(45)43-17-15-26(16-18-43)42-21-19-40(2)20-22-42)13-14-29(32)38-36-37-24-31-33(39-36)44(27-9-5-6-10-27)30-12-8-7-11-28(30)35(46)41(31)3/h7-8,11-14,23-24,26-27H,4-6,9-10,15-22H2,1-3H3,(H,37,38,39)
InChIKey
XVBGRTMNFNMINE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Xmd17-109
CAS: 1435488-37-1
CID: 71604307
Formula: C36H46N8O3
MW: 638.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight638.8
XLogP34.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass638.36928736
Monoisotopic Mass638.36928736
Topological Polar Surface Area97.4 Ų
Heavy Atom Count47
Formal Charge0
Complexity1060
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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