AG00C6FZ

336113-53-2 | (R)-N-(3-aminopropyl)-N-(1-(3-benzyl-7-chloro-4-oxo-3,4-dihydroquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide

AG00C6FZ

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CAS Number	336113-53-2
Catalog Number	AG00C6FZ(AGN-PC-0R950J)
Chemical Name	(R)-N-(3-aminopropyl)-N-(1-(3-benzyl-7-chloro-4-oxo-3,4-dihydroquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide
IUPAC Name	N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide
InChI	InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1
InChI Key	QJZRFPJCWMNVAV-HHHXNRCGSA-N
MDL Number	MFCD22628831
Molecular Formula	C30H33ClN4O2
Molecular Weight	517.0616
SMILES	NCCCN(C(C1=CC=C(C=C1)C)=O)[C@H](C(C)C)C1=NC2=CC(=CC=C2C(N1CC1=CC=CC=C1)=O)Cl
UNII	BKT5F9C2NI
Synonyms	ispinesib, SB 715992, SB-715992, SB715992, Ispinesib, 336113-53-2, Ispinesib (SB-715992), SB-715992, UNII-BKT5F9C2NI, SB 715992, Ispinesib mesilate, BKT5F9C2NI, SB715992, CK0238273, N-(3-Aminopropyl)-N-[(1R)-1-[7-chloro-3,4-dihydro-4-oxo-3-(phenylmethyl)-2-quinazolinyl]-2-methylpropyl]-4-methylbenzamide, CHEMBL2347651, Ispinesib [INN], CK 0238273, (R)-N-(3-aminopropyl)-N-(1-(3-benzyl-7-chloro-4-oxo-3,4-dihydroquinazolin-2-yl)-2-methylpropyl)-4-methylbenzamide, G7X, N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide, Ispinesib (SB-715992 /CK0238273), AC1OA9A4, Ispinesib; SB-715992, SB-715992/Carbamic acid, Ispinesib - SB-715992, CHEMBL228814, SCHEMBL3582165, CHEBI:94692, DTXSID20187307, QJZRFPJCWMNVAV-HHHXNRCGSA-N, BCPP000200, Ispinesib-mesilate(SB-715992), AOB87364, BCP02450, Benzamide,N-(3-aminopropyl)-N-[(1R)-1-[7-chloro-3,4-dihydro-4-oxo-3-(phenylmethyl)-2-quinazolinyl]-2-methylpropyl]-4-methyl-, EX-A2078, ABP000752, BDBM50382559, BDBM50431891, s1452, ZINC11680799, AKOS025147361, BCP9000797, CS-0891, RL03239, SB16646, NCGC00263174-01, AN-16698, BC252558, EN002662, HY-50759, Ispinesib,SB-715992, CK0238273, FT-0670573, SW219747-1, S-7742, J-019272, J-521615, BRD-K64881305-001-01-1, SB-715992, 336113-53-2, (R)-N-(3-amino-propyl)-N-[1-(3-benzyl-7-chloro-4-oxo-3,4-dihydro-quinazolin-2-yl)-2-methyl-propyl]-4-methyl-benzamide, (R)-N-(3-amino-propyl)-N-[1-(3-benzyl-7-chloro-4-oxo-3,4-dihydro-quinazolin-2-yl)-2-methyl-propyl]4-methyl-benzamide, Benzamide, N-(3-aminopropyl)-N-((1R)-1-(7-chloro-3,4-dihydro-4-oxo-3-(phenylmethyl)-2-quinazolinyl)-2-methylpropyl)-4-methyl-, n-(3-aminopropyl)-n-[(1r)-1-(3-benzyl-7-chloro-4-oxo-3,4-dihydroquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide, N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxo-quinazolin-2-yl)-2-methyl-propyl]-4-methyl-benzamide, Ispinesib2, Ispinesib mesylate, D0PW4N, cc-435, ACN-052755, CID6851740, SB-71599, SB-715992, CK0238273,Ispinesib, A10486, C508757, 514820-03-2,

Complexity	803
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	516.229g/mol
Formal Charge	0
Heavy Atom Count	37
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	517.07g/mol
Monoisotopic Mass	516.229g/mol
Rotatable Bond Count	9
Topological Polar Surface Area	79A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	5.3

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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