AG008TIA

1096708-71-2 | 4-Pyrimidinecarboxamide, 6-amino-5-chloro-n-[(1r)-1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]carbonyl]-2-thiazolyl]ethyl]-

AG008TIA

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CAS Number	1096708-71-2
Catalog Number	AG008TIA(AGN-PC-0WNK13)
Chemical Name	4-Pyrimidinecarboxamide, 6-amino-5-chloro-n-[(1r)-1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]carbonyl]-2-thiazolyl]ethyl]-
IUPAC Name	2-[(1R)-1-[(6-amino-5-chloropyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxamide
InChI	InChI=1S/C17H12Cl2F3N7O2S/c1-6(28-15(31)12-11(19)13(23)27-5-26-12)16-25-4-9(32-16)14(30)29-10-2-7(17(20,21)22)8(18)3-24-10/h2-6H,1H3,(H,28,31)(H2,23,26,27)(H,24,29,30)/t6-/m1/s1
InChI Key	VWMJHAFYPMOMGF-ZCFIWIBFSA-N
MDL Number	MFCD22571730
Molecular Formula	C17H12Cl2F3N7O2S
Molecular Weight	506.2891
SMILES	O=C(C1=CN=C([C@H](NC(C2=NC=NC(N)=C2Cl)=O)C)S1)NC3=NC=C(Cl)C(C(F)(F)F)=C3
UNII	ZN90E4027M
Synonyms	MLN2480, TAK-580, 1096708-71-2, MLN2480, MLN 2480, BIIB-024, Tak-580, MLN-2480, BIIB024, UNII-ZN90E4027M, BIIB 024, TAK580, 4-Pyrimidinecarboxamide, 6-amino-5-chloro-N-[(1R)-1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]carbonyl]-2-thiazolyl]ethyl]-, ZN90E4027M, (r)-2-(1-(6-amino-5-chloropyrimidine-4-carboxamido)ethyl)-n-(5-chloro-4-(trifluoromethyl)pyridin-2-yl)thiazole-5-carboxamide, 4-Pyrimidinecarboxamide, 6-amino-5-chloro-N-((1R)-1-(5-(((5-chloro-4-(trifluoromethyl)-2-pyridinyl)amino)carbonyl)-2-thiazolyl)ethyl]-, 6-Amino-5-chloro-N-((1R)-1-(5-(((5-chloro-4-(trifluoromethyl)-2-pyridinyl)amino)carbonyl)-2-thiazolyl)ethyl)-4-pyrimidinecarboxamide, 6-Amino-5-chloro-N-[(1R)-1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]carbonyl]-2-thiazolyl]ethyl]-4-pyrimidinecarboxamide, AMG 2112819, C17H12Cl2F3N7O2S, GTPL9977, SCHEMBL4206123, CHEMBL3348923, DTXSID70149011, EX-A940, 2-[(1R)-1-[(6-amino-5-chloropyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxamide, BCP13797, 3301AH, MFCD22571730, s7121, ZINC43202464, MLN 2480(BIIB-024), AKOS027323782, CS-0751, SB16632, NCGC00346458-01, NCGC00346458-02, example 10Da [US20090036419], HY-15246, W-5945, J-690031, (2Z,3Z)-Bis{amino[(2-aminophenyl)sulfanyl]methylene}succinonitrile - ethanol (1:1), D07IEU, ACN-043691, A11240,

Complexity	695
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	505.01g/mol
Formal Charge	0
Heavy Atom Count	32
Hydrogen Bond Acceptor Count	11
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	506.285g/mol
Monoisotopic Mass	505.01g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	164A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

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