1-[5-tert-butyl-3-[4-[2-(dimethylamino)ethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[1-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-chloro-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-fluoro-3-[6-(2-morpholin-4-ylethoxy)-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-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea

C159H201ClFN31O21S4 — CID 160596368

About 1-[5-tert-butyl-3-[4-[2-(dimethylamino)ethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[1-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-chloro-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-fluoro-3-[6-(2-morpholin-4-ylethoxy)-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-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea

1-[5-tert-butyl-3-[4-[2-(dimethylamino)ethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[1-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-chloro-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-fluoro-3-[6-(2-morpholin-4-ylethoxy)-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-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea (PubChem CID 160596368) has the molecular formula C159H201ClFN31O21S4 and a molecular weight of 3065.27 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-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[1-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-chloro-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-fluoro-3-[6-(2-morpholin-4-ylethoxy)-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-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-3-[4-[2-(dimethylamino)ethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[1-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-chloro-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-fluoro-3-[6-(2-morpholin-4-ylethoxy)-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-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea
• PubChem CID: 160596368
• Molecular Formula: C159H201ClFN31O21S4
• Molecular Weight: 3065.27 g/mol
• Exact Mass: 3062.42
• IUPAC Name: 1-[5-tert-butyl-3-[4-[2-(dimethylamino)ethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[1-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-chloro-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-fluoro-3-[6-(2-morpholin-4-ylethoxy)-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-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea
• SMILES: CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2ccc(Cl)c(-c3ccc(OCCN4CCOCC4)nc3)c2)s1.CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2ccc(F)c(-c3ccc(OCCN4CCOCC4)nc3)c2)s1.Cc1ccc(NC(=O)Nc2cn(C(C)(C)C)nc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1cccnc1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCN(CCN(C)C)C(=O)C2(C)C)cc1-c1cccnc1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(OCCN2CCOCC2)nc1
• InChI: InChI=1S/C34H44N6O5S.C33H41ClN6O5S.C33H41FN6O5S.C32H42N6O3S.C27H33N7O3/c1-22-7-9-24(19-25(22)23-8-10-28(36-21-23)45-18-15-39-13-16-44-17-14-39)37-32(43)38-29-26(20-27(46-29)33(2,3)4)30(41)40-12-11-35-31(42)34(40,5)6;2*1-32(2,3)26-19-24(29(41)40-11-10-35-30(42)33(40,4)5)28(46-26)38-31(43)37-22-7-8-25(34)23(18-22)21-6-9-27(36-20-21)45-17-14-39-12-15-44-16-13-39;1-21-11-12-23(18-24(21)22-10-9-13-33-20-22)34-30(41)35-27-25(19-26(42-27)31(2,3)4)28(39)38-17-16-37(15-14-36(7)8)29(40)32(38,5)6;1-17-9-10-19(14-20(17)18-8-7-11-28-15-18)30-25(37)31-21-16-34(26(2,3)4)32-22(21)23(35)33-13-12-29-24(36)27(33,5)6/h7-10,19-21H,11-18H2,1-6H3,(H,35,42)(H2,37,38,43);2*6-9,18-20H,10-17H2,1-5H3,(H,35,42)(H2,37,38,43);9-13,18-20H,14-17H2,1-8H3,(H2,34,35,41);7-11,14-16H,12-13H2,1-6H3,(H,29,36)(H2,30,31,37)
• InChIKey: RDROEPWCRGUXIF-UHFFFAOYSA-N
• XLogP: 25.23
• TPSA: 594.52 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 36
• Rotatable Bonds: 35
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3065.27
LogP ≤ 5	25.23
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	36

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-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[1-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-chloro-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-fluoro-3-[6-(2-morpholin-4-ylethoxy)-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-morpholin-4-ylethoxy)-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-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[1-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-chloro-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-fluoro-3-[6-(2-morpholin-4-ylethoxy)-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-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea (CID 160596368) is 1-[5-tert-butyl-3-[4-[2-(dimethylamino)ethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[1-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-chloro-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-fluoro-3-[6-(2-morpholin-4-ylethoxy)-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-morpholin-4-ylethoxy)-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-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[1-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-chloro-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-fluoro-3-[6-(2-morpholin-4-ylethoxy)-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-morpholin-4-ylethoxy)-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-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[1-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-chloro-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-fluoro-3-[6-(2-morpholin-4-ylethoxy)-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-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea is CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2ccc(Cl)c(-c3ccc(OCCN4CCOCC4)nc3)c2)s1.CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2ccc(F)c(-c3ccc(OCCN4CCOCC4)nc3)c2)s1.Cc1ccc(NC(=O)Nc2cn(C(C)(C)C)nc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1cccnc1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCN(CCN(C)C)C(=O)C2(C)C)cc1-c1cccnc1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(OCCN2CCOCC2)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-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[1-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-chloro-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-fluoro-3-[6-(2-morpholin-4-ylethoxy)-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-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea?

The InChIKey is RDROEPWCRGUXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N6O5S.C33H41ClN6O5S.C33H41FN6O5S.C32H42N6O3S.C27H33N7O3/c1-22-7-9-24(19-25(22)23-8-10-28(36-21-23)45-18-15-39-13-16-44-17-14-39)37-32(43)38-29-26(20-27(46-29)33(2,3)4)30(41)40-12-11-35-31(42)34(40,5)6;2*1-32(2,3)26-19-24(29(41)40-11-10-35-30(42)33(40,4)5)28(46-26)38-31(43)37-22-7-8-25(34)23(18-22)21-6-9-27(36-20-21)45-17-14-39-12-15-44-16-13-39;1-21-11-12-23(18-24(21)22-10-9-13-33-20-22)34-30(41)35-27-25(19-26(42-27)31(2,3)4)28(39)38-17-16-37(15-14-36(7)8)29(40)32(38,5)6;1-17-9-10-19(14-20(17)18-8-7-11-28-15-18)30-25(37)31-21-16-34(26(2,3)4)32-22(21)23(35)33-13-12-29-24(36)27(33,5)6/h7-10,19-21H,11-18H2,1-6H3,(H,35,42)(H2,37,38,43);2*6-9,18-20H,10-17H2,1-5H3,(H,35,42)(H2,37,38,43);9-13,18-20H,14-17H2,1-8H3,(H2,34,35,41);7-11,14-16H,12-13H2,1-6H3,(H,29,36)(H2,30,31,37).

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-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[1-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-chloro-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-fluoro-3-[6-(2-morpholin-4-ylethoxy)-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-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea?

1-[5-tert-butyl-3-[4-[2-(dimethylamino)ethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[1-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-chloro-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-fluoro-3-[6-(2-morpholin-4-ylethoxy)-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-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea has a molecular weight of 3065.27 g/mol, XLogP of 25.23, 35 rotatable bonds, 14 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-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[1-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-chloro-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-fluoro-3-[6-(2-morpholin-4-ylethoxy)-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-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea is sourced from PubChem (CID 160596368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).