1-[3-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;5-[5-[[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide;1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(6-propan-2-yloxy-3-pyridinyl)phenyl]urea

C155H194N30O19S5 — CID 158113059

About 1-[3-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;5-[5-[[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide;1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(6-propan-2-yloxy-3-pyridinyl)phenyl]urea

1-[3-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;5-[5-[[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide;1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(6-propan-2-yloxy-3-pyridinyl)phenyl]urea (PubChem CID 158113059) has the molecular formula C155H194N30O19S5 and a molecular weight of 2941.78 g/mol. Its IUPAC name is 1-[3-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;5-[5-[[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide;1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(6-propan-2-yloxy-3-pyridinyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;5-[5-[[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide;1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(6-propan-2-yloxy-3-pyridinyl)phenyl]urea
• PubChem CID: 158113059
• Molecular Formula: C155H194N30O19S5
• Molecular Weight: 2941.78 g/mol
• Exact Mass: 2939.37
• IUPAC Name: 1-[3-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;5-[5-[[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide;1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(6-propan-2-yloxy-3-pyridinyl)phenyl]urea
• SMILES: CCNC(=O)c1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCNC(=O)C3(C)C)ccc2C)cn1.COc1ccc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)sc3C(=O)N3CCNC(=O)C3(C)C)ccc2C)cn1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCN(C)C(=O)C2(C)C)cc1-c1ccc(OC(C)C)nc1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(N2CCC(N)C2)nc1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1cnc(N2CCOCC2)nc1
• InChI: InChI=1S/C32H41N7O3S.C32H41N5O4S.C31H39N7O4S.C31H38N6O4S.C29H35N5O4S/c1-19-7-9-22(15-23(19)20-8-10-26(35-17-20)38-13-11-21(33)18-38)36-30(42)37-27-24(16-25(43-27)31(2,3)4)28(40)39-14-12-34-29(41)32(39,5)6;1-19(2)41-26-13-11-21(18-33-26)23-16-22(12-10-20(23)3)34-30(40)35-27-24(17-25(42-27)31(4,5)6)28(38)37-15-14-36(9)29(39)32(37,7)8;1-19-7-8-21(15-22(19)20-17-33-28(34-18-20)37-11-13-42-14-12-37)35-29(41)36-25-23(16-24(43-25)30(2,3)4)26(39)38-10-9-32-27(40)31(38,5)6;1-8-32-25(38)23-12-10-19(17-34-23)21-15-20(11-9-18(21)2)35-29(41)36-26-22(16-24(42-26)30(3,4)5)27(39)37-14-13-33-28(40)31(37,6)7;1-17-8-10-19(14-20(17)18-9-11-23(38-7)31-16-18)32-27(37)33-21-15-22(28(2,3)4)39-24(21)25(35)34-13-12-30-26(36)29(34,5)6/h7-10,15-17,21H,11-14,18,33H2,1-6H3,(H,34,41)(H2,36,37,42);10-13,16-19H,14-15H2,1-9H3,(H2,34,35,40);7-8,15-18H,9-14H2,1-6H3,(H,32,40)(H2,35,36,41);9-12,15-17H,8,13-14H2,1-7H3,(H,32,38)(H,33,40)(H2,35,36,41);8-11,14-16H,12-13H2,1-7H3,(H,30,36)(H2,32,33,37)
• InChIKey: FQRCAXACPMJIJW-UHFFFAOYSA-N
• XLogP: 26.71
• TPSA: 610.54 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 33
• Rotatable Bonds: 27
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2941.78
LogP ≤ 5	26.71
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;5-[5-[[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide;1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(6-propan-2-yloxy-3-pyridinyl)phenyl]urea?

The IUPAC name of 1-[3-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;5-[5-[[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide;1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(6-propan-2-yloxy-3-pyridinyl)phenyl]urea (CID 158113059) is 1-[3-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;5-[5-[[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide;1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(6-propan-2-yloxy-3-pyridinyl)phenyl]urea.

What is the SMILES notation for 1-[3-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;5-[5-[[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide;1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(6-propan-2-yloxy-3-pyridinyl)phenyl]urea?

The canonical SMILES for 1-[3-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;5-[5-[[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide;1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(6-propan-2-yloxy-3-pyridinyl)phenyl]urea is CCNC(=O)c1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCNC(=O)C3(C)C)ccc2C)cn1.COc1ccc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)sc3C(=O)N3CCNC(=O)C3(C)C)ccc2C)cn1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCN(C)C(=O)C2(C)C)cc1-c1ccc(OC(C)C)nc1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(N2CCC(N)C2)nc1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1cnc(N2CCOCC2)nc1.

What is the InChIKey of 1-[3-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;5-[5-[[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide;1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(6-propan-2-yloxy-3-pyridinyl)phenyl]urea?

The InChIKey is FQRCAXACPMJIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O3S.C32H41N5O4S.C31H39N7O4S.C31H38N6O4S.C29H35N5O4S/c1-19-7-9-22(15-23(19)20-8-10-26(35-17-20)38-13-11-21(33)18-38)36-30(42)37-27-24(16-25(43-27)31(2,3)4)28(40)39-14-12-34-29(41)32(39,5)6;1-19(2)41-26-13-11-21(18-33-26)23-16-22(12-10-20(23)3)34-30(40)35-27-24(17-25(42-27)31(4,5)6)28(38)37-15-14-36(9)29(39)32(37,7)8;1-19-7-8-21(15-22(19)20-17-33-28(34-18-20)37-11-13-42-14-12-37)35-29(41)36-25-23(16-24(43-25)30(2,3)4)26(39)38-10-9-32-27(40)31(38,5)6;1-8-32-25(38)23-12-10-19(17-34-23)21-15-20(11-9-18(21)2)35-29(41)36-26-22(16-24(42-26)30(3,4)5)27(39)37-14-13-33-28(40)31(37,6)7;1-17-8-10-19(14-20(17)18-9-11-23(38-7)31-16-18)32-27(37)33-21-15-22(28(2,3)4)39-24(21)25(35)34-13-12-30-26(36)29(34,5)6/h7-10,15-17,21H,11-14,18,33H2,1-6H3,(H,34,41)(H2,36,37,42);10-13,16-19H,14-15H2,1-9H3,(H2,34,35,40);7-8,15-18H,9-14H2,1-6H3,(H,32,40)(H2,35,36,41);9-12,15-17H,8,13-14H2,1-7H3,(H,32,38)(H,33,40)(H2,35,36,41);8-11,14-16H,12-13H2,1-7H3,(H,30,36)(H2,32,33,37).

What are the key properties of 1-[3-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;5-[5-[[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide;1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(6-propan-2-yloxy-3-pyridinyl)phenyl]urea?

1-[3-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;5-[5-[[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide;1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(6-propan-2-yloxy-3-pyridinyl)phenyl]urea has a molecular weight of 2941.78 g/mol, XLogP of 26.71, 27 rotatable bonds, 16 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;5-[5-[[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide;1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(6-propan-2-yloxy-3-pyridinyl)phenyl]urea is sourced from PubChem (CID 158113059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).