AG00ABJJ

194423-06-8 | 2-ButynaMide, N-[4-[(3-broMophenyl)aMino]-6-quinazolinyl]-

AG00ABJJ

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CAS Number	194423-06-8
Catalog Number	AG00ABJJ(AGN-PC-0JK6CJ)
Chemical Name	2-ButynaMide, N-[4-[(3-broMophenyl)aMino]-6-quinazolinyl]-
IUPAC Name	N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-ynamide
InChI	InChI=1S/C18H13BrN4O/c1-2-4-17(24)22-14-7-8-16-15(10-14)18(21-11-20-16)23-13-6-3-5-12(19)9-13/h3,5-11H,1H3,(H,22,24)(H,20,21,23)
InChI Key	BTYYWOYVBXILOJ-UHFFFAOYSA-N
MDL Number	MFCD02179194
Molecular Formula	C18H13BrN4O
Molecular Weight	381.2260
SMILES	CC#CC(NC1=CC2=C(NC3=CC=CC(Br)=C3)N=CN=C2C=C1)=O
UNII	B4W27J1Z8B
Synonyms	CL 387785, CL-387,785, CL-387785, EKI 785, EKI-785, N-(4-((3-bromophenyl)amino)-6-quinazolinyl)-2-butynamide, cl-387785, 194423-06-8, EKI-785, CL-387785 (EKI-785), CL-387,785, UNII-B4W27J1Z8B, CL-387785(EKI785; WAY-EKI 785), EKB-785, N-[4-[(3-Bromophenyl)amino]-6-quinazolinyl]-2-butynamide, CHEMBL91867, B4W27J1Z8B, N-(4-((3-bromophenyl)amino)quinazolin-6-yl)but-2-ynamide, CHEBI:90180, N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-ynamide, 2-Butynamide, N-(4-((3-bromophenyl)amino)-6-quinazolinyl)-, 2-Butynamide, N-[4-[(3-bromophenyl)amino]-6-quinazolinyl]-, C18H13BrN4O, N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}but-2-ynamide, N-[4-[(3-bromophenyl)amino]-6-quinazolinyl)-2-butynamide, N-[4-[(3-Bromophenyl)amino]quinazolin-6-yl]but-2-ynamide, N-{4-[(3-bromophenyl)amino]-6-quinazolinyl}-2-butynamide, WAY-EKI-785, 4-anilinoquinazoline deriv. 1, CL 387785, AC1L1EFW, SCHEMBL412104, WAY-EKI 785, BDBM4566, CTK8F8711, AOB1450, cl-387785-eki-785, EX-A578, BTYYWOYVBXILOJ-UHFFFAOYSA-N, BCP10214, KS-00000TD2, ZINC1488207, 3554AH, CL-387, HSCI1_000126, IN1377, MFCD02179194, s7557, AKOS026674120, CS-3291, SB19359, NCGC00386435-04, AK198947, AS-16651, BC600672, HY-10325, LS-47455, B5899, FT-0700252, A13146, J-690255, BRD-K65674950-001-01-7, N-{4-[(m-bromophenyl)amino]-6-quinazolinyl}-2-butynamide, N-{4-[(m-bromophenyl)amino]quinazolin-6-yl}but-2-ynamide, 2-Butynamide,N-[4-[(3-bromophenyl)amino]- 6-quinazolinyl]-, 2-Butynamide,N-[4-[(3-bromophenyl)amino]-6-quinazolinyl]-, Optovin, D00TZD, CID2776, EKI 785, C118029, N-(4-((3-bromophenyl)amino)-6-quinazolinyl)-2-butynamide,

Complexity	514
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	380.027g/mol
Formal Charge	0
Heavy Atom Count	24
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	381.233g/mol
Monoisotopic Mass	380.027g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	66.9A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.3

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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