4-N-[[4-(3-fluoroazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanone

C91H108F14N26O14 — CID 159123826

About 4-N-[[4-(3-fluoroazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanone

4-N-[[4-(3-fluoroazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanone (PubChem CID 159123826) has the molecular formula C91H108F14N26O14 and a molecular weight of 2056.00 g/mol. Its IUPAC name is 4-N-[[4-(3-fluoroazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanone.

Molecular Properties

• Compound Name: 4-N-[[4-(3-fluoroazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanone
• PubChem CID: 159123826
• Molecular Formula: C91H108F14N26O14
• Molecular Weight: 2056.00 g/mol
• Exact Mass: 2054.83
• IUPAC Name: 4-N-[[4-(3-fluoroazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanone
• SMILES: O=C(CNC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1)c1cccnc1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N2CC(F)C2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCCF)CC1.O=[N+]([O-])c1cnc(NCc2cccnc2OCC(F)(F)F)nc1NCC1CCC(N2CC(O)C2)CC1
• InChI: InChI=1S/C26H28F3N7O4.C22H26F4N6O3.C22H28F3N7O4.C21H26F4N6O3/c27-26(28,29)40-23-6-2-1-4-19(23)14-33-25-34-15-21(36(38)39)24(35-25)32-12-17-7-9-20(10-8-17)31-16-22(37)18-5-3-11-30-13-18;23-16-12-31(13-16)17-7-5-14(6-8-17)9-27-20-18(32(33)34)11-29-21(30-20)28-10-15-3-1-2-4-19(15)35-22(24,25)26;23-22(24,25)13-36-20-15(2-1-7-26-20)9-28-21-29-10-18(32(34)35)19(30-21)27-8-14-3-5-16(6-4-14)31-11-17(33)12-31;22-9-10-26-16-7-5-14(6-8-16)11-27-19-17(31(32)33)13-29-20(30-19)28-12-15-3-1-2-4-18(15)34-21(23,24)25/h1-6,11,13,15,17,20,31H,7-10,12,14,16H2,(H2,32,33,34,35);1-4,11,14,16-17H,5-10,12-13H2,(H2,27,28,29,30);1-2,7,10,14,16-17,33H,3-6,8-9,11-13H2,(H2,27,28,29,30);1-4,13-14,16,26H,5-12H2,(H2,27,28,29,30)
• InChIKey: KGAMHMCDWUIRPG-UHFFFAOYSA-N
• XLogP: 16.66
• TPSA: 502.46 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 36
• Rotatable Bonds: 42
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2056.00
LogP ≤ 5	16.66
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	36

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-fluoroazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanone?

The IUPAC name of 4-N-[[4-(3-fluoroazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanone (CID 159123826) is 4-N-[[4-(3-fluoroazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanone.

What is the SMILES notation for 4-N-[[4-(3-fluoroazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanone?

The canonical SMILES for 4-N-[[4-(3-fluoroazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanone is O=C(CNC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1)c1cccnc1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N2CC(F)C2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCCF)CC1.O=[N+]([O-])c1cnc(NCc2cccnc2OCC(F)(F)F)nc1NCC1CCC(N2CC(O)C2)CC1.

What is the InChIKey of 4-N-[[4-(3-fluoroazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanone?

The InChIKey is KGAMHMCDWUIRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O4.C22H26F4N6O3.C22H28F3N7O4.C21H26F4N6O3/c27-26(28,29)40-23-6-2-1-4-19(23)14-33-25-34-15-21(36(38)39)24(35-25)32-12-17-7-9-20(10-8-17)31-16-22(37)18-5-3-11-30-13-18;23-16-12-31(13-16)17-7-5-14(6-8-17)9-27-20-18(32(33)34)11-29-21(30-20)28-10-15-3-1-2-4-19(15)35-22(24,25)26;23-22(24,25)13-36-20-15(2-1-7-26-20)9-28-21-29-10-18(32(34)35)19(30-21)27-8-14-3-5-16(6-4-14)31-11-17(33)12-31;22-9-10-26-16-7-5-14(6-8-16)11-27-19-17(31(32)33)13-29-20(30-19)28-12-15-3-1-2-4-18(15)34-21(23,24)25/h1-6,11,13,15,17,20,31H,7-10,12,14,16H2,(H2,32,33,34,35);1-4,11,14,16-17H,5-10,12-13H2,(H2,27,28,29,30);1-2,7,10,14,16-17,33H,3-6,8-9,11-13H2,(H2,27,28,29,30);1-4,13-14,16,26H,5-12H2,(H2,27,28,29,30).

What are the key properties of 4-N-[[4-(3-fluoroazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanone?

4-N-[[4-(3-fluoroazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanone has a molecular weight of 2056.00 g/mol, XLogP of 16.66, 42 rotatable bonds, 11 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[[4-(3-fluoroazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanone is sourced from PubChem (CID 159123826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).