AG000H18

1158838-45-9 | Benzamide, N-(2-chlorophenyl)-4-[[2-[[4-[2-(4-ethyl-1-piperazinyl)-2-oxoethyl]phenyl]amino]-5-fluoro-4-pyrimidinyl]amino]-

AG000H18

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CAS Number	1158838-45-9
Catalog Number	AG000H18(AGN-PC-071H3E)
Chemical Name	Benzamide, N-(2-chlorophenyl)-4-[[2-[[4-[2-(4-ethyl-1-piperazinyl)-2-oxoethyl]phenyl]amino]-5-fluoro-4-pyrimidinyl]amino]-
IUPAC Name	N-(2-chlorophenyl)-4-[[2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-5-fluoropyrimidin-4-yl]amino]benzamide
InChI	InChI=1S/C31H31ClFN7O2/c1-2-39-15-17-40(18-16-39)28(41)19-21-7-11-24(12-8-21)36-31-34-20-26(33)29(38-31)35-23-13-9-22(10-14-23)30(42)37-27-6-4-3-5-25(27)32/h3-14,20H,2,15-19H2,1H3,(H,37,42)(H2,34,35,36,38)
InChI Key	AKSIZPIFQAYJGF-UHFFFAOYSA-N
MDL Number	MFCD16495816
Molecular Formula	C31H31ClFN7O2
Molecular Weight	588.0749
SMILES	CCN1CCN(CC1)C(=O)CC1=CC=C(NC2=NC(NC3=CC=C(C=C3)C(=O)NC3=C(Cl)C=CC=C3)=C(F)C=N2)C=C1
Synonyms	Aurora A Inhibitor I, 1158838-45-9, 2,4-Bisanilinopyrimidine, 10, N-(2-Chlorophenyl)-4-((2-((4-(2-(4-ethylpiperazin-1-yl)-2-oxoethyl)phenyl)amino)-5-fluoropyrimidin-4-yl)amino)benzamide, TC-S 7010, N-(2-Chlorophenyl)-4-(2-(4-(2-(4-ethylpiperazin-1-yl)-2-oxoethyl)phenylamino)-5-fluoropyrimidin-4-ylamino)benzamide, N-(2-Chlorophenyl)-4-((2-((4-(2-(4-ethylpiperazin-1-yl)-2-oxoethyl)-phenyl)amino)-5-fluoropyrimidin-4-yl)amino)benzamide, N-(2-chlorophenyl)-4-[[2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-5-fluoropyrimidin-4-yl]amino]benzamide, AuroraAinhibitorI, N-(2-Chlorophenyl)-4-[(2-{4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino}-5-fluoropyrimidin-4-yl)amino]benzamide, N-(2-chlorophenyl)-4-{[2-({4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl}amino)-5-fluoropyrimidin-4-yl]amino}benzamide, Aurora-A-inhibitor-I, Aurora Inhibitor, 35, Aurora A Inhibitor I/, C31H31ClFN7O2, MLS006011045, CHEMBL502124, GTPL8466, SCHEMBL15458953, BDBM31837, CHEBI:91365, CTK4A9531, KS-00001DXT, DTXSID60657630, BCPP000376, HMS3265K21, HMS3265K22, HMS3265L21, HMS3265L22, HMS3654N08, BCP02101, ABP000607, ANW-58929, s1451, ZINC42803194, AKOS015995069, BCP9000341, CS-0011, compound 10 [PMID: 19402633], NCGC00346525-01, NCGC00346525-07, 4CA-0209, AN-16895, HY-70061, SMR004702837, DB-060777, TC-147674, FT-0714298, SW220199-1, X7384, W-5640, BRD-K53561341-001-01-8, Benzamide, N-(2-chlorophenyl)-4-[[2-[[4-[2-(4-ethyl-1-piperazinyl)-2-oxoethyl]phenyl]amino]-5-fluoro-4-pyrimidinyl]amino]-, N-(2-Chlorophenyl)-4-[[2-[[4-[2-(4-ethyl-1-piperazinyl)-2-oxoethyl]phenyl]amino]-5-fluoro-4-pyrimidinyl]amino]-benzamide, N-(2-chlorophenyl)-4-[[2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxo-ethyl]anilino]-5-fluoro-pyrimidin-4-yl]amino]benzamide, Compound 10, D03CRT, A4126, A10100,

Complexity	862
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	587.221g/mol
Formal Charge	0
Heavy Atom Count	42
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	588.084g/mol
Monoisotopic Mass	587.221g/mol
Rotatable Bond Count	9
Topological Polar Surface Area	103A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	5.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P305+P351+P338-P280
UN Code

Certificate of Analysis

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