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;(1S)-2-[[4-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanol

C90H109F14N27O14 — CID 160618706

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;(1S)-2-[[4-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanol

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;(1S)-2-[[4-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanol (PubChem CID 160618706) has the molecular formula C90H109F14N27O14 and a molecular weight of 2059.01 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;(1S)-2-[[4-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanol.

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;(1S)-2-[[4-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanol
• PubChem CID: 160618706
• Molecular Formula: C90H109F14N27O14
• Molecular Weight: 2059.01 g/mol
• Exact Mass: 2057.84
• 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;(1S)-2-[[4-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanol
• SMILES: 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.O=[N+]([O-])c1cnc(NCc2cnccc2OC(F)(F)F)nc1NCC1CCC(NC[C@@H](O)c2cccnc2)CC1
• InChI: InChI=1S/C25H29F3N8O4.C22H26F4N6O3.C22H28F3N7O4.C21H26F4N6O3/c26-25(27,28)40-22-7-9-30-12-18(22)13-33-24-34-14-20(36(38)39)23(35-24)32-10-16-3-5-19(6-4-16)31-15-21(37)17-2-1-8-29-11-17;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/h1-2,7-9,11-12,14,16,19,21,31,37H,3-6,10,13,15H2,(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)/t16?,19?,21-;;;/m1.../s1
• InChIKey: RGKUJNLZEVZOFG-FLFHKOEGSA-N
• XLogP: 15.90
• TPSA: 518.51 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 37
• Rotatable Bonds: 42
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2059.01
LogP ≤ 5	15.90
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	37

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;(1S)-2-[[4-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanol?

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;(1S)-2-[[4-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanol (CID 160618706) 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;(1S)-2-[[4-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanol.

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;(1S)-2-[[4-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanol?

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;(1S)-2-[[4-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanol is 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.O=[N+]([O-])c1cnc(NCc2cnccc2OC(F)(F)F)nc1NCC1CCC(NC[C@@H](O)c2cccnc2)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;(1S)-2-[[4-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanol?

The InChIKey is RGKUJNLZEVZOFG-FLFHKOEGSA-N. The full InChI is InChI=1S/C25H29F3N8O4.C22H26F4N6O3.C22H28F3N7O4.C21H26F4N6O3/c26-25(27,28)40-22-7-9-30-12-18(22)13-33-24-34-14-20(36(38)39)23(35-24)32-10-16-3-5-19(6-4-16)31-15-21(37)17-2-1-8-29-11-17;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/h1-2,7-9,11-12,14,16,19,21,31,37H,3-6,10,13,15H2,(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)/t16?,19?,21-;;;/m1.../s1.

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;(1S)-2-[[4-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanol?

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;(1S)-2-[[4-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanol has a molecular weight of 2059.01 g/mol, XLogP of 15.90, 42 rotatable bonds, 12 hydrogen bond donors, and 37 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;(1S)-2-[[4-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanol is sourced from PubChem (CID 160618706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).