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1137868-52-0 | Benzamide, 4-[(9-cyclopentyl-7,7-difluoro-6,7,8,9-tetrahydro-5-methyl-6-oxo-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(1-methyl-4-piperidinyl)-
CAS No: 1137868-52-0 Catalog No: AG0009NT MDL No:MFCD22420821
Product Description
Catalog Number:
AG0009NT
Chemical Name:
Benzamide, 4-[(9-cyclopentyl-7,7-difluoro-6,7,8,9-tetrahydro-5-methyl-6-oxo-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(1-methyl-4-piperidinyl)-
CAS Number:
1137868-52-0
Molecular Formula:
C27H34F3N7O3
Molecular Weight:
561.5992
MDL Number:
MFCD22420821
IUPAC Name:
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
InChI:
InChI=1S/C27H34F3N7O3/c1-35-10-8-16(9-11-35)32-24(38)18-12-22(40-3)20(13-19(18)28)33-26-31-14-21-23(34-26)37(17-6-4-5-7-17)15-27(29,30)25(39)36(21)2/h12-14,16-17H,4-11,15H2,1-3H3,(H,32,38)(H,31,33,34)
InChI Key:
GWRSATNRNFYMDI-UHFFFAOYSA-N
SMILES:
COc1cc(C(=O)NC2CCN(CC2)C)c(cc1Nc1ncc2c(n1)N(CC(C(=O)N2C)(F)F)C1CCCC1)F
Properties
Complexity:
903
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
561.268g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
561.61g/mol
Monoisotopic Mass:
561.268g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
Literature
| Title | Journal |
|---|---|
| TAK-960, a novel, orally available, selective inhibitor of polo-like kinase 1, shows broad-spectrum preclinical antitumor activity in multiple dosing regimens. | Molecular cancer therapeutics 20120301 |
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