Name: Name:Benzamide, 2-[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-4-(formylamino)-N,N-dimethyl-
Brand: Angene
SKU: AG001YOI
Rating: 90 (10 reviews)

Benzamide, 2-[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-4-(formylamino)-N,N-dimethyl-

CAS No.:

173159-57-4

Catalog Number:

AG001YOI

Molecular Formula:

C17H20N6O7S

Molecular Weight:

452.4417

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Product Description

Catalog Number:

AG001YOI

Chemical Name:

Benzamide, 2-[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-4-(formylamino)-N,N-dimethyl-

CAS Number:

173159-57-4

Molecular Formula:

C17H20N6O7S

Molecular Weight:

452.4417

MDL Number:

MFCD16661250

IUPAC Name:

2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide

InChI:

InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)

InChI Key:

PXDNXJSDGQBLKS-UHFFFAOYSA-N

SMILES:

O=CNc1ccc(c(c1)S(=O)(=O)NC(=O)Nc1nc(OC)cc(n1)OC)C(=O)N(C)C

EC Number:

605-666-1

UNII:

4XJD212JQB

Properties

Complexity:

732

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

452.111g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

452.442g/mol

Monoisotopic Mass:

452.111g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

177A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.5

Literature

Title	Journal
Discovery of novel CDK1 inhibitors by combining pharmacophore modeling, QSAR analysis and in silico screening followed by in vitro bioassay.	European journal of medicinal chemistry 20100901

Properties