1-[3-[6-(aminomethyl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;1-[1-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-methoxyethylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]urea

C155H199N31O19S4 — CID 158282019

About 1-[3-[6-(aminomethyl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;1-[1-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-methoxyethylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]urea

1-[3-[6-(aminomethyl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;1-[1-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-methoxyethylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]urea (PubChem CID 158282019) has the molecular formula C155H199N31O19S4 and a molecular weight of 2928.76 g/mol. Its IUPAC name is 1-[3-[6-(aminomethyl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;1-[1-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-methoxyethylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[6-(aminomethyl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;1-[1-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-methoxyethylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]urea
• PubChem CID: 158282019
• Molecular Formula: C155H199N31O19S4
• Molecular Weight: 2928.76 g/mol
• Exact Mass: 2926.44
• IUPAC Name: 1-[3-[6-(aminomethyl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;1-[1-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-methoxyethylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]urea
• SMILES: CCOc1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCN(C)C(=O)C3(C)C)ccc2C)cn1.COCCNc1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCNC(=O)C3(C)C)ccc2C)cn1.Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)N2CCN(C)C(=O)C2(C)C)cc1-c1ccc(N2CCOCC2)nc1.Cc1ccc(NC(=O)Nc2cn(C(C)(C)C)nc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(OCCN(C)C)nc1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(CN)nc1
• InChI: InChI=1S/C33H42N6O4S.C31H42N8O4.C31H40N6O4S.C31H39N5O4S.C29H36N6O3S/c1-21-8-10-23(18-24(21)22-9-11-27(34-20-22)38-14-16-43-17-15-38)35-31(42)36-25-19-26(32(2,3)4)44-28(25)29(40)39-13-12-37(7)30(41)33(39,5)6;1-20-9-11-22(17-23(20)21-10-12-25(33-18-21)43-16-15-37(7)8)34-29(42)35-24-19-39(30(2,3)4)36-26(24)27(40)38-14-13-32-28(41)31(38,5)6;1-19-8-10-21(16-22(19)20-9-11-25(34-18-20)32-13-15-41-7)35-29(40)36-26-23(17-24(42-26)30(2,3)4)27(38)37-14-12-33-28(39)31(37,5)6;1-9-40-25-13-11-20(18-32-25)22-16-21(12-10-19(22)2)33-29(39)34-26-23(17-24(41-26)30(3,4)5)27(37)36-15-14-35(8)28(38)31(36,6)7;1-17-7-9-19(13-21(17)18-8-10-20(15-30)32-16-18)33-27(38)34-24-22(14-23(39-24)28(2,3)4)25(36)35-12-11-31-26(37)29(35,5)6/h8-11,18-20H,12-17H2,1-7H3,(H2,35,36,42);9-12,17-19H,13-16H2,1-8H3,(H,32,41)(H2,34,35,42);8-11,16-18H,12-15H2,1-7H3,(H,32,34)(H,33,39)(H2,35,36,40);10-13,16-18H,9,14-15H2,1-8H3,(H2,33,34,39);7-10,13-14,16H,11-12,15,30H2,1-6H3,(H,31,37)(H2,33,34,38)
• InChIKey: GKICUCHPFSCDKC-UHFFFAOYSA-N
• XLogP: 26.02
• TPSA: 598.84 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 34
• Rotatable Bonds: 32
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2928.76
LogP ≤ 5	26.02
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(aminomethyl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;1-[1-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-methoxyethylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]urea?

The IUPAC name of 1-[3-[6-(aminomethyl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;1-[1-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-methoxyethylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]urea (CID 158282019) is 1-[3-[6-(aminomethyl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;1-[1-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-methoxyethylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]urea.

What is the SMILES notation for 1-[3-[6-(aminomethyl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;1-[1-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-methoxyethylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]urea?

The canonical SMILES for 1-[3-[6-(aminomethyl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;1-[1-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-methoxyethylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]urea is CCOc1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCN(C)C(=O)C3(C)C)ccc2C)cn1.COCCNc1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCNC(=O)C3(C)C)ccc2C)cn1.Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)N2CCN(C)C(=O)C2(C)C)cc1-c1ccc(N2CCOCC2)nc1.Cc1ccc(NC(=O)Nc2cn(C(C)(C)C)nc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(OCCN(C)C)nc1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(CN)nc1.

What is the InChIKey of 1-[3-[6-(aminomethyl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;1-[1-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-methoxyethylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]urea?

The InChIKey is GKICUCHPFSCDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O4S.C31H42N8O4.C31H40N6O4S.C31H39N5O4S.C29H36N6O3S/c1-21-8-10-23(18-24(21)22-9-11-27(34-20-22)38-14-16-43-17-15-38)35-31(42)36-25-19-26(32(2,3)4)44-28(25)29(40)39-13-12-37(7)30(41)33(39,5)6;1-20-9-11-22(17-23(20)21-10-12-25(33-18-21)43-16-15-37(7)8)34-29(42)35-24-19-39(30(2,3)4)36-26(24)27(40)38-14-13-32-28(41)31(38,5)6;1-19-8-10-21(16-22(19)20-9-11-25(34-18-20)32-13-15-41-7)35-29(40)36-26-23(17-24(42-26)30(2,3)4)27(38)37-14-12-33-28(39)31(37,5)6;1-9-40-25-13-11-20(18-32-25)22-16-21(12-10-19(22)2)33-29(39)34-26-23(17-24(41-26)30(3,4)5)27(37)36-15-14-35(8)28(38)31(36,6)7;1-17-7-9-19(13-21(17)18-8-10-20(15-30)32-16-18)33-27(38)34-24-22(14-23(39-24)28(2,3)4)25(36)35-12-11-31-26(37)29(35,5)6/h8-11,18-20H,12-17H2,1-7H3,(H2,35,36,42);9-12,17-19H,13-16H2,1-8H3,(H,32,41)(H2,34,35,42);8-11,16-18H,12-15H2,1-7H3,(H,32,34)(H,33,39)(H2,35,36,40);10-13,16-18H,9,14-15H2,1-8H3,(H2,33,34,39);7-10,13-14,16H,11-12,15,30H2,1-6H3,(H,31,37)(H2,33,34,38).

What are the key properties of 1-[3-[6-(aminomethyl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;1-[1-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-methoxyethylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]urea?

1-[3-[6-(aminomethyl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;1-[1-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-methoxyethylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]urea has a molecular weight of 2928.76 g/mol, XLogP of 26.02, 32 rotatable bonds, 15 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-(aminomethyl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;1-[1-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-methoxyethylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]urea is sourced from PubChem (CID 158282019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).