N,N-dimethyl-4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazine-1-carboxamide;4-N-[[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-1,4-diazepan-1-yl]ethanone

C100H131F13N28O14 — CID 162190807

About N,N-dimethyl-4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazine-1-carboxamide;4-N-[[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-1,4-diazepan-1-yl]ethanone

N,N-dimethyl-4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazine-1-carboxamide;4-N-[[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 162190807) has the molecular formula C100H131F13N28O14 and a molecular weight of 2196.30 g/mol. Its IUPAC name is N,N-dimethyl-4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazine-1-carboxamide;4-N-[[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazine-1-carboxamide;4-N-[[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-1,4-diazepan-1-yl]ethanone
• PubChem CID: 162190807
• Molecular Formula: C100H131F13N28O14
• Molecular Weight: 2196.30 g/mol
• Exact Mass: 2195.02
• IUPAC Name: N,N-dimethyl-4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazine-1-carboxamide;4-N-[[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-1,4-diazepan-1-yl]ethanone
• SMILES: CC(=O)N1CCCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)CC1.CN(C)C(=O)N1CCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)CC1.CN1CCCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N2CCC(F)C2)CC1
• InChI: InChI=1S/C26H35F3N8O4.C26H34F3N7O4.C25H34F3N7O3.C23H28F4N6O3/c1-34(2)25(38)36-13-11-35(12-14-36)20-9-7-18(8-10-20)15-30-23-21(37(39)40)17-32-24(33-23)31-16-19-5-3-4-6-22(19)41-26(27,28)29;1-18(37)34-11-4-12-35(14-13-34)21-9-7-19(8-10-21)15-30-24-22(36(38)39)17-32-25(33-24)31-16-20-5-2-3-6-23(20)40-26(27,28)29;1-33-11-4-12-34(14-13-33)20-9-7-18(8-10-20)15-29-23-21(35(36)37)17-31-24(32-23)30-16-19-5-2-3-6-22(19)38-25(26,27)28;24-17-9-10-32(14-17)18-7-5-15(6-8-18)11-28-21-19(33(34)35)13-30-22(31-21)29-12-16-3-1-2-4-20(16)36-23(25,26)27/h3-6,17-18,20H,7-16H2,1-2H3,(H2,30,31,32,33);2-3,5-6,17,19,21H,4,7-16H2,1H3,(H2,30,31,32,33);2-3,5-6,17-18,20H,4,7-16H2,1H3,(H2,29,30,31,32);1-4,13,15,17-18H,5-12,14H2,(H2,28,29,30,31)
• InChIKey: ZQGTYOMRQGPUDV-UHFFFAOYSA-N
• XLogP: 18.00
• TPSA: 468.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 36
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2196.30
LogP ≤ 5	18.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

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 N,N-dimethyl-4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazine-1-carboxamide;4-N-[[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-1,4-diazepan-1-yl]ethanone?

The IUPAC name of N,N-dimethyl-4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazine-1-carboxamide;4-N-[[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-1,4-diazepan-1-yl]ethanone (CID 162190807) is N,N-dimethyl-4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazine-1-carboxamide;4-N-[[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-1,4-diazepan-1-yl]ethanone.

What is the SMILES notation for N,N-dimethyl-4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazine-1-carboxamide;4-N-[[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-1,4-diazepan-1-yl]ethanone?

The canonical SMILES for N,N-dimethyl-4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazine-1-carboxamide;4-N-[[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)CC1.CN(C)C(=O)N1CCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)CC1.CN1CCCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N2CCC(F)C2)CC1.

What is the InChIKey of N,N-dimethyl-4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazine-1-carboxamide;4-N-[[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-1,4-diazepan-1-yl]ethanone?

The InChIKey is ZQGTYOMRQGPUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N8O4.C26H34F3N7O4.C25H34F3N7O3.C23H28F4N6O3/c1-34(2)25(38)36-13-11-35(12-14-36)20-9-7-18(8-10-20)15-30-23-21(37(39)40)17-32-24(33-23)31-16-19-5-3-4-6-22(19)41-26(27,28)29;1-18(37)34-11-4-12-35(14-13-34)21-9-7-19(8-10-21)15-30-24-22(36(38)39)17-32-25(33-24)31-16-20-5-2-3-6-23(20)40-26(27,28)29;1-33-11-4-12-34(14-13-33)20-9-7-18(8-10-20)15-29-23-21(35(36)37)17-31-24(32-23)30-16-19-5-2-3-6-22(19)38-25(26,27)28;24-17-9-10-32(14-17)18-7-5-15(6-8-18)11-28-21-19(33(34)35)13-30-22(31-21)29-12-16-3-1-2-4-20(16)36-23(25,26)27/h3-6,17-18,20H,7-16H2,1-2H3,(H2,30,31,32,33);2-3,5-6,17,19,21H,4,7-16H2,1H3,(H2,30,31,32,33);2-3,5-6,17-18,20H,4,7-16H2,1H3,(H2,29,30,31,32);1-4,13,15,17-18H,5-12,14H2,(H2,28,29,30,31).

What are the key properties of N,N-dimethyl-4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazine-1-carboxamide;4-N-[[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-1,4-diazepan-1-yl]ethanone?

N,N-dimethyl-4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazine-1-carboxamide;4-N-[[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 2196.30 g/mol, XLogP of 18.00, 36 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazine-1-carboxamide;4-N-[[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 162190807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).