AG001WH2

1660963-42-7 | 2-Propenamide, N-[3-[2-[[2,3-difluoro-4-[4-(2-hydroxyethyl)-1-piperazinyl]phenyl]amino]-8-quinazolinyl]phenyl]-

AG001WH2

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CAS Number	1660963-42-7
Catalog Number	AG001WH2(AGN-PC-0WR3V6)
Chemical Name	2-Propenamide, N-[3-[2-[[2,3-difluoro-4-[4-(2-hydroxyethyl)-1-piperazinyl]phenyl]amino]-8-quinazolinyl]phenyl]-
IUPAC Name	N-[3-[2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
InChI	InChI=1S/C29H28F2N6O2/c1-2-25(39)33-21-7-3-5-19(17-21)22-8-4-6-20-18-32-29(35-28(20)22)34-23-9-10-24(27(31)26(23)30)37-13-11-36(12-14-37)15-16-38/h2-10,17-18,38H,1,11-16H2,(H,33,39)(H,32,34,35)
InChI Key	IDRGFNPZDVBSSE-UHFFFAOYSA-N
MDL Number	MFCD30345533
Molecular Formula	C29H28F2N6O2
Molecular Weight	530.5684
SMILES	C=CC(NC1=CC=CC(C2=CC=CC3=CN=C(NC4=CC=C(N5CCN(CCO)CC5)C(F)=C4F)N=C23)=C1)=O
UNII	708TLB8J3Y
Synonyms	1660963-42-7, RX-518, N-(3-(2-((2,3-Difluoro-4-(4-(2-hydroxyethyl)piperazin-1-yl)phenyl)amino)quinazolin-8-yl)phenyl)acrylamide, EGFR-IN-3, UNII-708TLB8J3Y, 708TLB8J3Y, CK-101, AK543910, 2-Propenamide, N-(3-(2-((2,3-difluoro-4-(4-(2-hydroxyethyl)-1-piperazinyl)phenyl)amino)-8-quinazolinyl)phenyl)-, 2-Propenamide, N-[3-[2-[[2,3-difluoro-4-[4-(2-hydroxyethyl)-1-piperazinyl]phenyl]amino]-8-quinazolinyl]phenyl]-, N-[3-[2-[[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]amino]quinazolin-8-yl]phenyl]acrylamide, GTPL9863, SCHEMBL16514522, KS-00000TOQ, IDRGFNPZDVBSSE-UHFFFAOYSA-N, BDBM318916, CK101, RX518, BCP19075, EX-A1142, MFCD30345533, RX 518, US10172868, Compound C151, AKOS030632731, ZINC514250913, DS-19272, HY-19815, CS-0016788, Example 153 [US20170050936A1], J-690231, [(6S)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid, N-(3-(2-(2,3-Difluoro-4-(4-(2-hydroxyethyl)piperazin-1-yl)phenylamino)quinazolin-8-yl)phenyl)acrylamide, RX518(CK-101),1660963-42-7,,CK101,CK-101,CK 101,RX518,RX-518,RX 518,

Complexity	815
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	530.224g/mol
Formal Charge	0
Heavy Atom Count	39
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	530.58g/mol
Monoisotopic Mass	530.224g/mol
Rotatable Bond Count	8
Topological Polar Surface Area	93.6A^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

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