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XMD-17-51

CAT: 0127-BUP21838Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP21838Size:1 mg
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CAS Number
1628614-50-5
Synonyms
XMD17-51
MDL Number
MFCD31618017
Purity
=98%
Smiles
O=C1C=2C=CC=CC2N(C3=NC(=NC=C3N1C)NC=4C=NN(C4)C5CCNCC5)C

Chemical Information

5,11-Dimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

XMD-17-51 is a pyrimidobenzodiazepine this is 5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one substituted by methyl groups at positions 5 and 11, and by a [1-(piperidin-4-yl)-1H-pyrazol-4-yl]amino group at position 2. It is an inhibitor of NUAK1. 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 member of piperidines, a member of pyrazoles, an aromatic amine, a secondary amino compound, a tertiary amino compound and a pyrimidobenzodiazepine.

CAS Number1628614-50-5
PubChem CID90431752
IUPAC Name5,11-dimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
Molecular FormulaC21H24N8O
Molecular Weight404.5
XLogP1.5
Topological Polar Surface Area91.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count30
Formal Charge0
Complexity614
SMILES
CN1C2=CC=CC=C2C(=O)N(C3=CN=C(N=C31)NC4=CN(N=C4)C5CCNCC5)C
InChI
InChI=1S/C21H24N8O/c1-27-17-6-4-3-5-16(17)20(30)28(2)18-12-23-21(26-19(18)27)25-14-11-24-29(13-14)15-7-9-22-10-8-15/h3-6,11-13,15,22H,7-10H2,1-2H3,(H,23,25,26)
InChIKey
LKOFXMLMYKWELM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5,11-Dimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CAS: 1628614-50-5
CID: 90431752
Formula: C21H24N8O
MW: 404.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight404.5
XLogP31.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass404.20730742
Monoisotopic Mass404.20730742
Topological Polar Surface Area91.2 Ų
Heavy Atom Count30
Formal Charge0
Complexity614
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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