3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;1-methyl-1,4-diazepane

C53H80N16O4S — CID 162208614

About 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;1-methyl-1,4-diazepane

3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;1-methyl-1,4-diazepane (PubChem CID 162208614) has the molecular formula C53H80N16O4S and a molecular weight of 1037.40 g/mol. Its IUPAC name is 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;1-methyl-1,4-diazepane.

Molecular Properties

• Compound Name: 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;1-methyl-1,4-diazepane
• PubChem CID: 162208614
• Molecular Formula: C53H80N16O4S
• Molecular Weight: 1037.40 g/mol
• Exact Mass: 1036.63
• IUPAC Name: 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;1-methyl-1,4-diazepane
• SMILES: CN1CCCNCC1.CNC(=O)c1ccc(C)c(Nc2nc(N3CCCN(C)CC3)nc(N(C)CC(C)(C)C)c2C#N)c1.CNC(=O)c1ccc(C)c(Nc2nc(S(C)(=O)=O)nc(N(C)CC(C)(C)C)c2C#N)c1
• InChI: InChI=1S/C26H38N8O.C21H28N6O3S.C6H14N2/c1-18-9-10-19(24(35)28-5)15-21(18)29-22-20(16-27)23(33(7)17-26(2,3)4)31-25(30-22)34-12-8-11-32(6)13-14-34;1-13-8-9-14(19(28)23-5)10-16(13)24-17-15(11-22)18(27(6)12-21(2,3)4)26-20(25-17)31(7,29)30;1-8-5-2-3-7-4-6-8/h9-10,15H,8,11-14,17H2,1-7H3,(H,28,35)(H,29,30,31);8-10H,12H2,1-7H3,(H,23,28)(H,24,25,26);7H,2-6H2,1H3
• InChIKey: ZSNQCVYRWIXPBX-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 243.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.40
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;1-methyl-1,4-diazepane?

The IUPAC name of 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;1-methyl-1,4-diazepane (CID 162208614) is 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;1-methyl-1,4-diazepane.

What is the SMILES notation for 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;1-methyl-1,4-diazepane?

The canonical SMILES for 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;1-methyl-1,4-diazepane is CN1CCCNCC1.CNC(=O)c1ccc(C)c(Nc2nc(N3CCCN(C)CC3)nc(N(C)CC(C)(C)C)c2C#N)c1.CNC(=O)c1ccc(C)c(Nc2nc(S(C)(=O)=O)nc(N(C)CC(C)(C)C)c2C#N)c1.

What is the InChIKey of 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;1-methyl-1,4-diazepane?

The InChIKey is ZSNQCVYRWIXPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N8O.C21H28N6O3S.C6H14N2/c1-18-9-10-19(24(35)28-5)15-21(18)29-22-20(16-27)23(33(7)17-26(2,3)4)31-25(30-22)34-12-8-11-32(6)13-14-34;1-13-8-9-14(19(28)23-5)10-16(13)24-17-15(11-22)18(27(6)12-21(2,3)4)26-20(25-17)31(7,29)30;1-8-5-2-3-7-4-6-8/h9-10,15H,8,11-14,17H2,1-7H3,(H,28,35)(H,29,30,31);8-10H,12H2,1-7H3,(H,23,28)(H,24,25,26);7H,2-6H2,1H3.

What are the key properties of 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;1-methyl-1,4-diazepane?

3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;1-methyl-1,4-diazepane has a molecular weight of 1037.40 g/mol, XLogP of 5.94, 12 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;1-methyl-1,4-diazepane is sourced from PubChem (CID 162208614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).