N-(cyanomethyl)-2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxoacetamide;[3-(hydroxymethyl)cyclobutyl]-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide;N-(1-methylpyrazol-4-yl)-4-[8-(1-propylsulfonylazetidin-3-yl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine

C80H95F3N28O8S — CID 167617779

About N-(cyanomethyl)-2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxoacetamide;[3-(hydroxymethyl)cyclobutyl]-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide;N-(1-methylpyrazol-4-yl)-4-[8-(1-propylsulfonylazetidin-3-yl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine

N-(cyanomethyl)-2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxoacetamide;[3-(hydroxymethyl)cyclobutyl]-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide;N-(1-methylpyrazol-4-yl)-4-[8-(1-propylsulfonylazetidin-3-yl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine (PubChem CID 167617779) has the molecular formula C80H95F3N28O8S and a molecular weight of 1665.89 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxoacetamide;[3-(hydroxymethyl)cyclobutyl]-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide;N-(1-methylpyrazol-4-yl)-4-[8-(1-propylsulfonylazetidin-3-yl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-(cyanomethyl)-2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxoacetamide;[3-(hydroxymethyl)cyclobutyl]-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide;N-(1-methylpyrazol-4-yl)-4-[8-(1-propylsulfonylazetidin-3-yl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine
• PubChem CID: 167617779
• Molecular Formula: C80H95F3N28O8S
• Molecular Weight: 1665.89 g/mol
• Exact Mass: 1664.76
• IUPAC Name: N-(cyanomethyl)-2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxoacetamide;[3-(hydroxymethyl)cyclobutyl]-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide;N-(1-methylpyrazol-4-yl)-4-[8-(1-propylsulfonylazetidin-3-yl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine
• SMILES: CCCS(=O)(=O)N1CC(N2C3C=C(c4ccnc(Nc5cnn(C)c5)n4)CC2CC3)C1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)C(=O)NCC#N)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)C(=O)NCC(F)(F)F)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)C3CC(CO)C3)n2)cn1
• InChI: InChI=1S/C21H29N7O2S.C21H26N6O2.C19H20F3N7O2.C19H20N8O2/c1-3-8-31(29,30)27-13-19(14-27)28-17-4-5-18(28)10-15(9-17)20-6-7-22-21(25-20)24-16-11-23-26(2)12-16;1-26-11-16(10-23-26)24-21-22-5-4-19(25-21)14-8-17-2-3-18(9-14)27(17)20(29)15-6-13(7-15)12-28;1-28-9-12(8-25-28)26-18-23-5-4-15(27-18)11-6-13-2-3-14(7-11)29(13)17(31)16(30)24-10-19(20,21)22;1-26-11-13(10-23-26)24-19-22-6-4-16(25-19)12-8-14-2-3-15(9-12)27(14)18(29)17(28)21-7-5-20/h6-7,9,11-12,17-19H,3-5,8,10,13-14H2,1-2H3,(H,22,24,25);4-5,8,10-11,13,15,17-18,28H,2-3,6-7,9,12H2,1H3,(H,22,24,25);4-6,8-9,13-14H,2-3,7,10H2,1H3,(H,24,30)(H,23,26,27);4,6,8,10-11,14-15H,2-3,7,9H2,1H3,(H,21,28)(H,22,24,25)
• InChIKey: LZMYGALFMJPEME-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 426.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1665.89
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxoacetamide;[3-(hydroxymethyl)cyclobutyl]-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide;N-(1-methylpyrazol-4-yl)-4-[8-(1-propylsulfonylazetidin-3-yl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine?

The IUPAC name of N-(cyanomethyl)-2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxoacetamide;[3-(hydroxymethyl)cyclobutyl]-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide;N-(1-methylpyrazol-4-yl)-4-[8-(1-propylsulfonylazetidin-3-yl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine (CID 167617779) is N-(cyanomethyl)-2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxoacetamide;[3-(hydroxymethyl)cyclobutyl]-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide;N-(1-methylpyrazol-4-yl)-4-[8-(1-propylsulfonylazetidin-3-yl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine.

What is the SMILES notation for N-(cyanomethyl)-2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxoacetamide;[3-(hydroxymethyl)cyclobutyl]-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide;N-(1-methylpyrazol-4-yl)-4-[8-(1-propylsulfonylazetidin-3-yl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine?

The canonical SMILES for N-(cyanomethyl)-2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxoacetamide;[3-(hydroxymethyl)cyclobutyl]-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide;N-(1-methylpyrazol-4-yl)-4-[8-(1-propylsulfonylazetidin-3-yl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine is CCCS(=O)(=O)N1CC(N2C3C=C(c4ccnc(Nc5cnn(C)c5)n4)CC2CC3)C1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)C(=O)NCC#N)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)C(=O)NCC(F)(F)F)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)C3CC(CO)C3)n2)cn1.

What is the InChIKey of N-(cyanomethyl)-2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxoacetamide;[3-(hydroxymethyl)cyclobutyl]-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide;N-(1-methylpyrazol-4-yl)-4-[8-(1-propylsulfonylazetidin-3-yl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine?

The InChIKey is LZMYGALFMJPEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2S.C21H26N6O2.C19H20F3N7O2.C19H20N8O2/c1-3-8-31(29,30)27-13-19(14-27)28-17-4-5-18(28)10-15(9-17)20-6-7-22-21(25-20)24-16-11-23-26(2)12-16;1-26-11-16(10-23-26)24-21-22-5-4-19(25-21)14-8-17-2-3-18(9-14)27(17)20(29)15-6-13(7-15)12-28;1-28-9-12(8-25-28)26-18-23-5-4-15(27-18)11-6-13-2-3-14(7-11)29(13)17(31)16(30)24-10-19(20,21)22;1-26-11-13(10-23-26)24-19-22-6-4-16(25-19)12-8-14-2-3-15(9-12)27(14)18(29)17(28)21-7-5-20/h6-7,9,11-12,17-19H,3-5,8,10,13-14H2,1-2H3,(H,22,24,25);4-5,8,10-11,13,15,17-18,28H,2-3,6-7,9,12H2,1H3,(H,22,24,25);4-6,8-9,13-14H,2-3,7,10H2,1H3,(H,24,30)(H,23,26,27);4,6,8,10-11,14-15H,2-3,7,9H2,1H3,(H,21,28)(H,22,24,25).

What are the key properties of N-(cyanomethyl)-2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxoacetamide;[3-(hydroxymethyl)cyclobutyl]-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide;N-(1-methylpyrazol-4-yl)-4-[8-(1-propylsulfonylazetidin-3-yl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine?

N-(cyanomethyl)-2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxoacetamide;[3-(hydroxymethyl)cyclobutyl]-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide;N-(1-methylpyrazol-4-yl)-4-[8-(1-propylsulfonylazetidin-3-yl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine has a molecular weight of 1665.89 g/mol, XLogP of 6.64, 20 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyanomethyl)-2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxoacetamide;[3-(hydroxymethyl)cyclobutyl]-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide;N-(1-methylpyrazol-4-yl)-4-[8-(1-propylsulfonylazetidin-3-yl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 167617779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).