AG004L9B

869363-13-3 | 4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid

AG004L9B

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CAS Number	869363-13-3
Catalog Number	AG004L9B(AGN-PC-0WAD95)
Chemical Name	4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid
IUPAC Name	4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid
InChI	InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
InChI Key	HHFBDROWDBDFBR-UHFFFAOYSA-N
MDL Number	MFCD11840561
Molecular Formula	C25H15ClF2N4O2
Molecular Weight	476.8620
SMILES	Clc1ccc2c(c1)C(=NCc1c2nc(nc1)Nc1ccc(cc1)C(=O)O)c1c(F)cccc1F
UNII	BX854EHD63
Synonyms	4-((9-chloro-7-(2,6-difluorophenyl)-5H-pyrimidol(5,4-d)(2)benzazepin-2-yl)amino)benzoic acid, MLN8054, MLN8054, 869363-13-3, MLN-8054, MLN 8054, UNII-BX854EHD63, 4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid, BX854EHD63, CHEMBL259084, 4-{[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}benzoic acid, 4-((9-chloro-7-(2,6-difluorophenyl)-5h-pyrimido(5,4-d)(2)benzazepin-2-yl)amino)benzoic acid, 4-((9-chloro-7-(2,6-difluorophenyl)-5H-benzo[c]pyrimido[4,5-e]azepin-2-yl)amino)benzoic acid, 4-{[13-chloro-10-(2,6-difluorophenyl)-3,5,9-triazatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-4-yl]amino}benzoic acid, ZZL, Kinome_1204, cc-475, MLS006011043, C25H15ClF2N4O2, SCHEMBL621589, GTPL5696, BDBM31093, CHEBI:91366, CTK3E6235, KS-00000XGQ, DTXSID10235987, cid_11712649, HMS3265K23, HMS3265K24, HMS3265L23, HMS3265L24, HMS3654C21, BCP02261, MLN8054/MLN-8054, 2558AH, ABP000124, s1100, ZINC18825334, AKOS022177375, CS-0010, DB13061, KIN0000331, RL05388, SB19104, 4-(9-chloro-7-(2,6-difluorophenyl)-5H-benzo[e]pyrimido[5,4-c]azepin-2-ylamino)benzoic acid, NCGC00346488-01, NCGC00346488-06, 4CA-0865, AJ-70670, Benzoic acid, 4-((9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido(5,4-d)(2)benzazepin-2-yl)amino)-, HY-10180, SMR004700647, FT-0672434, SW219643-1, EC-000.2342, W-5492, 363C133, J-513180, US8853193, 32-40, BRD-K83963101-001-01-0, MLN 8054, MLN-8054, 869363-13-3, 4-(9-Chloro-7-(2,6-difluorophenyl)-5H-benzo[c]pyrimido[4,5-e]azepin-2-ylamino)benzoicacid, 4-(9-Chloro-7-(2,6-difluorophenyl)-5H-benzo[c]pyrimido[4,5-e]azepin-2-ylamino)benzoic acid, 4-[[7-[2,6-bis(fluoranyl)phenyl]-9-chloranyl-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid, D0A5MC, HHFBDROWDBDFBR-UHFFFAOYSA-N, CID11712649, CID 11712649, A4114, A10601, C518940, Ethyl 8-methoxy-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepine-4-carboxylate, 1203588-98-0, 4-((9-chloro-7-(2,6-difluorophenyl)-5H-pyrimidol(5,4-d)(2)benzazepin-2-yl)amino)benzoic acid,

Complexity	755
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	476.085g/mol
Formal Charge	0
Heavy Atom Count	34
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	476.868g/mol
Monoisotopic Mass	476.085g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	87.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	5.2

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

Lot Number