4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)-5-methylsulfonylpyrimidin-2-amine;N-(2,2,2-trifluoroethyl)acetamide;4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;hydrochloride

C41H51ClF6N12O6S2 — CID 167632719

About 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)-5-methylsulfonylpyrimidin-2-amine;N-(2,2,2-trifluoroethyl)acetamide;4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;hydrochloride

4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)-5-methylsulfonylpyrimidin-2-amine;N-(2,2,2-trifluoroethyl)acetamide;4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;hydrochloride (PubChem CID 167632719) has the molecular formula C41H51ClF6N12O6S2 and a molecular weight of 1021.51 g/mol. Its IUPAC name is 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)-5-methylsulfonylpyrimidin-2-amine;N-(2,2,2-trifluoroethyl)acetamide;4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)-5-methylsulfonylpyrimidin-2-amine;N-(2,2,2-trifluoroethyl)acetamide;4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;hydrochloride
• PubChem CID: 167632719
• Molecular Formula: C41H51ClF6N12O6S2
• Molecular Weight: 1021.51 g/mol
• Exact Mass: 1020.31
• IUPAC Name: 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)-5-methylsulfonylpyrimidin-2-amine;N-(2,2,2-trifluoroethyl)acetamide;4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;hydrochloride
• SMILES: CC(=O)NCC(F)(F)F.Cl.Cn1cc(Nc2ncc(S(C)(=O)=O)c(C3=CC4CCC(C3)C4)n2)cn1.Cn1cc(Nc2ncc(S(C)(=O)=O)c(C3=CC4CCC(C3)N4C(=O)CCC(F)(F)F)n2)cn1
• InChI: InChI=1S/C20H23F3N6O3S.C17H21N5O2S.C4H6F3NO.ClH/c1-28-11-13(9-25-28)26-19-24-10-16(33(2,31)32)18(27-19)12-7-14-3-4-15(8-12)29(14)17(30)5-6-20(21,22)23;1-22-10-14(8-19-22)20-17-18-9-15(25(2,23)24)16(21-17)13-6-11-3-4-12(5-11)7-13;1-3(9)8-2-4(5,6)7;/h7,9-11,14-15H,3-6,8H2,1-2H3,(H,24,26,27);6,8-12H,3-5,7H2,1-2H3,(H,18,20,21);2H2,1H3,(H,8,9);1H
• InChIKey: ZMMKSMYKGCRTCZ-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 228.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.51
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)-5-methylsulfonylpyrimidin-2-amine;N-(2,2,2-trifluoroethyl)acetamide;4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;hydrochloride?

The IUPAC name of 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)-5-methylsulfonylpyrimidin-2-amine;N-(2,2,2-trifluoroethyl)acetamide;4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;hydrochloride (CID 167632719) is 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)-5-methylsulfonylpyrimidin-2-amine;N-(2,2,2-trifluoroethyl)acetamide;4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;hydrochloride.

What is the SMILES notation for 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)-5-methylsulfonylpyrimidin-2-amine;N-(2,2,2-trifluoroethyl)acetamide;4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;hydrochloride?

The canonical SMILES for 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)-5-methylsulfonylpyrimidin-2-amine;N-(2,2,2-trifluoroethyl)acetamide;4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;hydrochloride is CC(=O)NCC(F)(F)F.Cl.Cn1cc(Nc2ncc(S(C)(=O)=O)c(C3=CC4CCC(C3)C4)n2)cn1.Cn1cc(Nc2ncc(S(C)(=O)=O)c(C3=CC4CCC(C3)N4C(=O)CCC(F)(F)F)n2)cn1.

What is the InChIKey of 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)-5-methylsulfonylpyrimidin-2-amine;N-(2,2,2-trifluoroethyl)acetamide;4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;hydrochloride?

The InChIKey is ZMMKSMYKGCRTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O3S.C17H21N5O2S.C4H6F3NO.ClH/c1-28-11-13(9-25-28)26-19-24-10-16(33(2,31)32)18(27-19)12-7-14-3-4-15(8-12)29(14)17(30)5-6-20(21,22)23;1-22-10-14(8-19-22)20-17-18-9-15(25(2,23)24)16(21-17)13-6-11-3-4-12(5-11)7-13;1-3(9)8-2-4(5,6)7;/h7,9-11,14-15H,3-6,8H2,1-2H3,(H,24,26,27);6,8-12H,3-5,7H2,1-2H3,(H,18,20,21);2H2,1H3,(H,8,9);1H.

What are the key properties of 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)-5-methylsulfonylpyrimidin-2-amine;N-(2,2,2-trifluoroethyl)acetamide;4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;hydrochloride?

4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)-5-methylsulfonylpyrimidin-2-amine;N-(2,2,2-trifluoroethyl)acetamide;4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;hydrochloride has a molecular weight of 1021.51 g/mol, XLogP of 6.51, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)-5-methylsulfonylpyrimidin-2-amine;N-(2,2,2-trifluoroethyl)acetamide;4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 167632719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).