3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-(dimethylamino)-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-[ethyl(methyl)amino]-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide

C89H126BrN27O8 — CID 90735134

About 3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-(dimethylamino)-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-[ethyl(methyl)amino]-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide

3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-(dimethylamino)-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-[ethyl(methyl)amino]-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide (PubChem CID 90735134) has the molecular formula C89H126BrN27O8 and a molecular weight of 1782.07 g/mol. Its IUPAC name is 3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-(dimethylamino)-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-[ethyl(methyl)amino]-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-(dimethylamino)-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-[ethyl(methyl)amino]-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide
• PubChem CID: 90735134
• Molecular Formula: C89H126BrN27O8
• Molecular Weight: 1782.07 g/mol
• Exact Mass: 1779.95
• IUPAC Name: 3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-(dimethylamino)-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-[ethyl(methyl)amino]-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide
• SMILES: CCN(C)c1nc(OC2CCN(C)CC2)nc(Nc2cc(C(=O)NC)ccc2C)c1C#N.CCc1nc(NCC(C)(C)C)c(Br)c(Nc2cc(C(=O)NC)ccc2C)n1.CNC(=O)c1ccc(C)c(Nc2nc(NCCCN(C)C)nc(N(C)CC(C)(C)C)c2[N+](=O)[O-])c1.CNC(=O)c1ccc(C)c(Nc2nc(OC3CCN(C)CC3)nc(N(C)C)c2C#N)c1
• InChI: InChI=1S/C24H38N8O3.C23H31N7O2.C22H29N7O2.C20H28BrN5O/c1-16-10-11-17(22(33)25-5)14-18(16)27-20-19(32(34)35)21(31(8)15-24(2,3)4)29-23(28-20)26-12-9-13-30(6)7;1-6-30(5)21-18(14-24)20(26-19-13-16(22(31)25-3)8-7-15(19)2)27-23(28-21)32-17-9-11-29(4)12-10-17;1-14-6-7-15(21(30)24-2)12-18(14)25-19-17(13-23)20(28(3)4)27-22(26-19)31-16-8-10-29(5)11-9-16;1-7-15-25-17(23-11-20(3,4)5)16(21)18(26-15)24-14-10-13(19(27)22-6)9-8-12(14)2/h10-11,14H,9,12-13,15H2,1-8H3,(H,25,33)(H2,26,27,28,29);7-8,13,17H,6,9-12H2,1-5H3,(H,25,31)(H,26,27,28);6-7,12,16H,8-11H2,1-5H3,(H,24,30)(H,25,26,27);8-10H,7,11H2,1-6H3,(H,22,27)(H2,23,24,25,26)
• InChIKey: JSMJNEOTIMEMDH-UHFFFAOYSA-N
• XLogP: 13.30
• TPSA: 420.32 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 30
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1782.07
LogP ≤ 5	13.30
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-(dimethylamino)-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-[ethyl(methyl)amino]-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide?

The IUPAC name of 3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-(dimethylamino)-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-[ethyl(methyl)amino]-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide (CID 90735134) is 3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-(dimethylamino)-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-[ethyl(methyl)amino]-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide.

What is the SMILES notation for 3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-(dimethylamino)-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-[ethyl(methyl)amino]-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide?

The canonical SMILES for 3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-(dimethylamino)-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-[ethyl(methyl)amino]-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide is CCN(C)c1nc(OC2CCN(C)CC2)nc(Nc2cc(C(=O)NC)ccc2C)c1C#N.CCc1nc(NCC(C)(C)C)c(Br)c(Nc2cc(C(=O)NC)ccc2C)n1.CNC(=O)c1ccc(C)c(Nc2nc(NCCCN(C)C)nc(N(C)CC(C)(C)C)c2[N+](=O)[O-])c1.CNC(=O)c1ccc(C)c(Nc2nc(OC3CCN(C)CC3)nc(N(C)C)c2C#N)c1.

What is the InChIKey of 3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-(dimethylamino)-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-[ethyl(methyl)amino]-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide?

The InChIKey is JSMJNEOTIMEMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N8O3.C23H31N7O2.C22H29N7O2.C20H28BrN5O/c1-16-10-11-17(22(33)25-5)14-18(16)27-20-19(32(34)35)21(31(8)15-24(2,3)4)29-23(28-20)26-12-9-13-30(6)7;1-6-30(5)21-18(14-24)20(26-19-13-16(22(31)25-3)8-7-15(19)2)27-23(28-21)32-17-9-11-29(4)12-10-17;1-14-6-7-15(21(30)24-2)12-18(14)25-19-17(13-23)20(28(3)4)27-22(26-19)31-16-8-10-29(5)11-9-16;1-7-15-25-17(23-11-20(3,4)5)16(21)18(26-15)24-14-10-13(19(27)22-6)9-8-12(14)2/h10-11,14H,9,12-13,15H2,1-8H3,(H,25,33)(H2,26,27,28,29);7-8,13,17H,6,9-12H2,1-5H3,(H,25,31)(H,26,27,28);6-7,12,16H,8-11H2,1-5H3,(H,24,30)(H,25,26,27);8-10H,7,11H2,1-6H3,(H,22,27)(H2,23,24,25,26).

What are the key properties of 3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-(dimethylamino)-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-[ethyl(methyl)amino]-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide?

3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-(dimethylamino)-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-[ethyl(methyl)amino]-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide has a molecular weight of 1782.07 g/mol, XLogP of 13.30, 30 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-(dimethylamino)-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-[ethyl(methyl)amino]-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide is sourced from PubChem (CID 90735134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).