3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[3-cyano-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[6-(2,2-dimethylpropylamino)-5-nitropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide

C81H107N23O7 — CID 158163698

About 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[3-cyano-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[6-(2,2-dimethylpropylamino)-5-nitropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide

3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[3-cyano-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[6-(2,2-dimethylpropylamino)-5-nitropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide (PubChem CID 158163698) has the molecular formula C81H107N23O7 and a molecular weight of 1514.90 g/mol. Its IUPAC name is 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[3-cyano-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[6-(2,2-dimethylpropylamino)-5-nitropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[3-cyano-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[6-(2,2-dimethylpropylamino)-5-nitropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
• PubChem CID: 158163698
• Molecular Formula: C81H107N23O7
• Molecular Weight: 1514.90 g/mol
• Exact Mass: 1513.87
• IUPAC Name: 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[3-cyano-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[6-(2,2-dimethylpropylamino)-5-nitropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
• SMILES: CCc1nc(Nc2cc(C(=O)NC)ccc2C)c(C#N)c(N(C)CC(C)(C)C)n1.CNC(=O)c1ccc(C)c(Nc2nc(N(C)CC(C)(C)C)ncc2C#N)c1.CNC(=O)c1ccc(C)c(Nc2nccc(N(C)CC(C)(C)C)c2C#N)c1.CONC(=O)c1ccc(C)c(Nc2ncnc(NCC(C)(C)C)c2[N+](=O)[O-])c1
• InChI: InChI=1S/C22H30N6O.C21H27N5O.C20H26N6O.C18H24N6O4/c1-8-18-26-19(16(12-23)20(27-18)28(7)13-22(3,4)5)25-17-11-15(21(29)24-6)10-9-14(17)2;1-14-7-8-15(20(27)23-5)11-17(14)25-19-16(12-22)18(9-10-24-19)26(6)13-21(2,3)4;1-13-7-8-14(18(27)22-5)9-16(13)24-17-15(10-21)11-23-19(25-17)26(6)12-20(2,3)4;1-11-6-7-12(17(25)23-28-5)8-13(11)22-16-14(24(26)27)15(20-10-21-16)19-9-18(2,3)4/h9-11H,8,13H2,1-7H3,(H,24,29)(H,25,26,27);7-11H,13H2,1-6H3,(H,23,27)(H,24,25);7-9,11H,12H2,1-6H3,(H,22,27)(H,23,24,25);6-8,10H,9H2,1-5H3,(H,23,25)(H2,19,20,21,22)
• InChIKey: FWOUTZNTRRZVSH-UHFFFAOYSA-N
• XLogP: 14.08
• TPSA: 400.24 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1514.90
LogP ≤ 5	14.08
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'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-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[3-cyano-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[6-(2,2-dimethylpropylamino)-5-nitropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?

The IUPAC name of 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[3-cyano-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[6-(2,2-dimethylpropylamino)-5-nitropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide (CID 158163698) is 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[3-cyano-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[6-(2,2-dimethylpropylamino)-5-nitropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide.

What is the SMILES notation for 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[3-cyano-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[6-(2,2-dimethylpropylamino)-5-nitropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?

The canonical SMILES for 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[3-cyano-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[6-(2,2-dimethylpropylamino)-5-nitropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide is CCc1nc(Nc2cc(C(=O)NC)ccc2C)c(C#N)c(N(C)CC(C)(C)C)n1.CNC(=O)c1ccc(C)c(Nc2nc(N(C)CC(C)(C)C)ncc2C#N)c1.CNC(=O)c1ccc(C)c(Nc2nccc(N(C)CC(C)(C)C)c2C#N)c1.CONC(=O)c1ccc(C)c(Nc2ncnc(NCC(C)(C)C)c2[N+](=O)[O-])c1.

What is the InChIKey of 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[3-cyano-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[6-(2,2-dimethylpropylamino)-5-nitropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?

The InChIKey is FWOUTZNTRRZVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O.C21H27N5O.C20H26N6O.C18H24N6O4/c1-8-18-26-19(16(12-23)20(27-18)28(7)13-22(3,4)5)25-17-11-15(21(29)24-6)10-9-14(17)2;1-14-7-8-15(20(27)23-5)11-17(14)25-19-16(12-22)18(9-10-24-19)26(6)13-21(2,3)4;1-13-7-8-14(18(27)22-5)9-16(13)24-17-15(10-21)11-23-19(25-17)26(6)12-20(2,3)4;1-11-6-7-12(17(25)23-28-5)8-13(11)22-16-14(24(26)27)15(20-10-21-16)19-9-18(2,3)4/h9-11H,8,13H2,1-7H3,(H,24,29)(H,25,26,27);7-11H,13H2,1-6H3,(H,23,27)(H,24,25);7-9,11H,12H2,1-6H3,(H,22,27)(H,23,24,25);6-8,10H,9H2,1-5H3,(H,23,25)(H2,19,20,21,22).

What are the key properties of 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[3-cyano-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[6-(2,2-dimethylpropylamino)-5-nitropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?

3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[3-cyano-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[6-(2,2-dimethylpropylamino)-5-nitropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide has a molecular weight of 1514.90 g/mol, XLogP of 14.08, 23 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[3-cyano-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[6-(2,2-dimethylpropylamino)-5-nitropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide is sourced from PubChem (CID 158163698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).