4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one;[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide

C91H112F12N26O17S — CID 157106288

About 4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one;[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide

4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one;[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide (PubChem CID 157106288) has the molecular formula C91H112F12N26O17S and a molecular weight of 2102.10 g/mol. Its IUPAC name is 4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one;[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: 4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one;[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide
• PubChem CID: 157106288
• Molecular Formula: C91H112F12N26O17S
• Molecular Weight: 2102.10 g/mol
• Exact Mass: 2100.82
• IUPAC Name: 4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one;[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide
• SMILES: CC(=O)OC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.CS(=O)(=O)NC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.NC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.O=C1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1
• InChI: InChI=1S/C24H29F3N6O5.C23H30F3N7O5S.C22H28F3N7O3.C22H25F3N6O4/c1-15(34)37-19-13-32(14-19)18-8-6-16(7-9-18)10-28-22-20(33(35)36)12-30-23(31-22)29-11-17-4-2-3-5-21(17)38-24(25,26)27;1-39(36,37)31-17-13-32(14-17)18-8-6-15(7-9-18)10-27-21-19(33(34)35)12-29-22(30-21)28-11-16-4-2-3-5-20(16)38-23(24,25)26;23-22(24,25)35-19-4-2-1-3-15(19)10-28-21-29-11-18(32(33)34)20(30-21)27-9-14-5-7-17(8-6-14)31-12-16(26)13-31;23-22(24,25)35-19-4-2-1-3-15(19)10-27-21-28-11-18(31(33)34)20(29-21)26-9-14-5-7-16(8-6-14)30-12-17(32)13-30/h2-5,12,16,18-19H,6-11,13-14H2,1H3,(H2,28,29,30,31);2-5,12,15,17-18,31H,6-11,13-14H2,1H3,(H2,27,28,29,30);1-4,11,14,16-17H,5-10,12-13,26H2,(H2,27,28,29,30);1-4,11,14,16H,5-10,12-13H2,(H2,26,27,28,29)
• InChIKey: AGIKNIJFJVVZMM-UHFFFAOYSA-N
• XLogP: 14.47
• TPSA: 537.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 38
• Rotatable Bonds: 39
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2102.10
LogP ≤ 5	14.47
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	38

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 4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one;[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide?

The IUPAC name of 4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one;[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide (CID 157106288) is 4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one;[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide.

What is the SMILES notation for 4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one;[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide?

The canonical SMILES for 4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one;[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide is CC(=O)OC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.CS(=O)(=O)NC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.NC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.O=C1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.

What is the InChIKey of 4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one;[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide?

The InChIKey is AGIKNIJFJVVZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O5.C23H30F3N7O5S.C22H28F3N7O3.C22H25F3N6O4/c1-15(34)37-19-13-32(14-19)18-8-6-16(7-9-18)10-28-22-20(33(35)36)12-30-23(31-22)29-11-17-4-2-3-5-21(17)38-24(25,26)27;1-39(36,37)31-17-13-32(14-17)18-8-6-15(7-9-18)10-27-21-19(33(34)35)12-29-22(30-21)28-11-16-4-2-3-5-20(16)38-23(24,25)26;23-22(24,25)35-19-4-2-1-3-15(19)10-28-21-29-11-18(32(33)34)20(30-21)27-9-14-5-7-17(8-6-14)31-12-16(26)13-31;23-22(24,25)35-19-4-2-1-3-15(19)10-27-21-28-11-18(31(33)34)20(29-21)26-9-14-5-7-16(8-6-14)30-12-17(32)13-30/h2-5,12,16,18-19H,6-11,13-14H2,1H3,(H2,28,29,30,31);2-5,12,15,17-18,31H,6-11,13-14H2,1H3,(H2,27,28,29,30);1-4,11,14,16-17H,5-10,12-13,26H2,(H2,27,28,29,30);1-4,11,14,16H,5-10,12-13H2,(H2,26,27,28,29).

What are the key properties of 4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one;[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide?

4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one;[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide has a molecular weight of 2102.10 g/mol, XLogP of 14.47, 39 rotatable bonds, 10 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one;[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide is sourced from PubChem (CID 157106288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).