About 1-[5-tert-butyl-3-[4-[2-(dimethylamino)ethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2,3-dihydroxypropylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea;1-[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea
1-[5-tert-butyl-3-[4-[2-(dimethylamino)ethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2,3-dihydroxypropylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea;1-[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea (PubChem CID 159063777) has the molecular formula C164H216N32O19S5
and a molecular weight of 3100.07 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-[4-[2-(dimethylamino)ethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2,3-dihydroxypropylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea;1-[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea.
Frequently Asked Questions
What is the IUPAC name of 1-[5-tert-butyl-3-[4-[2-(dimethylamino)ethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2,3-dihydroxypropylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea;1-[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea?
The IUPAC name of 1-[5-tert-butyl-3-[4-[2-(dimethylamino)ethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2,3-dihydroxypropylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea;1-[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea (CID 159063777) is 1-[5-tert-butyl-3-[4-[2-(dimethylamino)ethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2,3-dihydroxypropylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea;1-[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea.
What is the SMILES notation for 1-[5-tert-butyl-3-[4-[2-(dimethylamino)ethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2,3-dihydroxypropylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea;1-[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea?
The canonical SMILES for 1-[5-tert-butyl-3-[4-[2-(dimethylamino)ethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2,3-dihydroxypropylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea;1-[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea is CCc1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCN(CCN(C)C)C(=O)C3(C)C)ccc2C)cn1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(NCC(C)C)nc1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(NCC(O)CO)nc1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(OCCN2CCNCC2)nc1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)nc2C(=O)N2CCN(C)C(=O)C2(C)C)cc1-c1ccc(CN2CCOCC2)nc1.
What is the InChIKey of 1-[5-tert-butyl-3-[4-[2-(dimethylamino)ethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2,3-dihydroxypropylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea;1-[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea?
The InChIKey is JYUILTQQJUCBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7O4S.C34H46N6O3S.C33H43N7O4S.C32H42N6O3S.C31H40N6O5S/c1-22-7-9-24(19-25(22)23-8-10-28(37-21-23)45-18-17-40-14-11-35-12-15-40)38-32(44)39-29-26(20-27(46-29)33(2,3)4)30(42)41-16-13-36-31(43)34(41,5)6;1-10-24-14-12-23(21-35-24)26-19-25(13-11-22(26)2)36-32(43)37-29-27(20-28(44-29)33(3,4)5)30(41)40-18-17-39(16-15-38(8)9)31(42)34(40,6)7;1-21-8-10-23(18-25(21)22-9-11-24(34-19-22)20-39-14-16-44-17-15-39)35-31(43)37-27-26(36-29(45-27)32(2,3)4)28(41)40-13-12-38(7)30(42)33(40,5)6;1-19(2)17-34-26-12-10-21(18-35-26)23-15-22(11-9-20(23)3)36-30(41)37-27-24(16-25(42-27)31(4,5)6)28(39)38-14-13-33-29(40)32(38,7)8;1-18-7-9-20(13-22(18)19-8-10-25(33-15-19)34-16-21(39)17-38)35-29(42)36-26-23(14-24(43-26)30(2,3)4)27(40)37-12-11-32-28(41)31(37,5)6/h7-10,19-21,35H,11-18H2,1-6H3,(H,36,43)(H2,38,39,44);11-14,19-21H,10,15-18H2,1-9H3,(H2,36,37,43);8-11,18-19H,12-17,20H2,1-7H3,(H2,35,37,43);9-12,15-16,18-19H,13-14,17H2,1-8H3,(H,33,40)(H,34,35)(H2,36,37,41);7-10,13-15,21,38-39H,11-12,16-17H2,1-6H3,(H,32,41)(H,33,34)(H2,35,36,42).
What are the key properties of 1-[5-tert-butyl-3-[4-[2-(dimethylamino)ethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2,3-dihydroxypropylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea;1-[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea?
1-[5-tert-butyl-3-[4-[2-(dimethylamino)ethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2,3-dihydroxypropylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea;1-[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea has a molecular weight of 3100.07 g/mol, XLogP of 26.58, 37 rotatable bonds, 18 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-[4-[2-(dimethylamino)ethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2,3-dihydroxypropylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea;1-[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea is sourced from PubChem (CID 159063777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).