About 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea;1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[5-morpholin-4-yl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;bis(1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[2-(trifluoromethyl)-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-oxazol-5-yl]urea);1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[2-(trifluoromethyl)-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]urea
1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea;1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[5-morpholin-4-yl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;bis(1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[2-(trifluoromethyl)-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-oxazol-5-yl]urea);1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[2-(trifluoromethyl)-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]urea (PubChem CID 158526038) has the molecular formula C188H225F10N39O27S4
and a molecular weight of 3781.36 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea;1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[5-morpholin-4-yl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;bis(1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[2-(trifluoromethyl)-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-oxazol-5-yl]urea);1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[2-(trifluoromethyl)-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]urea.
Frequently Asked Questions
What is the IUPAC name of 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea;1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[5-morpholin-4-yl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;bis(1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[2-(trifluoromethyl)-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-oxazol-5-yl]urea);1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[2-(trifluoromethyl)-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]urea?
The IUPAC name of 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea;1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[5-morpholin-4-yl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;bis(1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[2-(trifluoromethyl)-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-oxazol-5-yl]urea);1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[2-(trifluoromethyl)-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]urea (CID 158526038) is 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea;1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[5-morpholin-4-yl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;bis(1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[2-(trifluoromethyl)-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-oxazol-5-yl]urea);1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[2-(trifluoromethyl)-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea;1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[5-morpholin-4-yl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;bis(1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[2-(trifluoromethyl)-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-oxazol-5-yl]urea);1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[2-(trifluoromethyl)-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]urea?
The canonical SMILES for 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea;1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[5-morpholin-4-yl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;bis(1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[2-(trifluoromethyl)-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-oxazol-5-yl]urea);1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[2-(trifluoromethyl)-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]urea is COc1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCN(C)C(=O)C3(C)C)cc(F)c2C)cn1.Cc1ccc(NC(=O)Nc2oc(C(F)(F)F)nc2C(=O)N2CCN(C)C(=O)C2(C)C)cc1-c1ccc(CN2CCOCC2)nc1.Cc1ccc(NC(=O)Nc2oc(C(F)(F)F)nc2C(=O)N2CCN(C)C(=O)C2(C)C)cc1-c1ccc(CN2CCOCC2)nc1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCN(C)C(=O)C2(C)C)cc1-c1ccc(CN2CCOCC2)nc1.Cc1ccc(NC(=O)Nc2sc(C(F)(F)F)nc2C(=O)N2CCN(C)C(=O)C2(C)C)cc1-c1ccc(CN2CCOCC2)nc1.Cc1ccc(NC(=O)Nc2sc(N3CCOCC3)cc2C(=O)N2CCN(C)C(=O)C2(C)C)cc1-c1ccc(CN2CCOCC2)nc1.
What is the InChIKey of 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea;1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[5-morpholin-4-yl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;bis(1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[2-(trifluoromethyl)-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-oxazol-5-yl]urea);1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[2-(trifluoromethyl)-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]urea?
The InChIKey is HMUHXSGOBLTLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N7O5S.C34H44N6O4S.2C30H34F3N7O5.C30H34F3N7O4S.C30H36FN5O4S/c1-23-5-7-25(19-27(23)24-6-8-26(35-21-24)22-39-11-15-45-16-12-39)36-33(44)37-30-28(20-29(47-30)40-13-17-46-18-14-40)31(42)41-10-9-38(4)32(43)34(41,2)3;1-22-8-10-24(18-26(22)23-9-11-25(35-20-23)21-39-14-16-44-17-15-39)36-32(43)37-29-27(19-28(45-29)33(2,3)4)30(41)40-13-12-38(7)31(42)34(40,5)6;3*1-18-5-7-20(15-22(18)19-6-8-21(34-16-19)17-39-11-13-44-14-12-39)35-28(43)37-24-23(36-26(45-24)30(31,32)33)25(41)40-10-9-38(4)27(42)29(40,2)3;1-17-20(18-9-10-24(40-8)32-16-18)13-19(14-22(17)31)33-28(39)34-25-21(15-23(41-25)29(2,3)4)26(37)36-12-11-35(7)27(38)30(36,5)6/h5-8,19-21H,9-18,22H2,1-4H3,(H2,36,37,44);8-11,18-20H,12-17,21H2,1-7H3,(H2,36,37,43);3*5-8,15-16H,9-14,17H2,1-4H3,(H2,35,37,43);9-10,13-16H,11-12H2,1-8H3,(H2,33,34,39).
What are the key properties of 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea;1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[5-morpholin-4-yl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;bis(1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[2-(trifluoromethyl)-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-oxazol-5-yl]urea);1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[2-(trifluoromethyl)-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]urea?
1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea;1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[5-morpholin-4-yl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;bis(1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[2-(trifluoromethyl)-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-oxazol-5-yl]urea);1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[2-(trifluoromethyl)-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]urea has a molecular weight of 3781.36 g/mol, XLogP of 28.78, 36 rotatable bonds, 12 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea;1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[5-morpholin-4-yl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;bis(1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[2-(trifluoromethyl)-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-oxazol-5-yl]urea);1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[2-(trifluoromethyl)-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]urea is sourced from PubChem (CID 158526038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).