4-N-[[4-(3-methylsulfonylpyrrolidin-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]-1,4-diazepan-5-one;1-[4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazin-1-yl]ethanone

C73H93F9N20O13S — CID 161377757

About 4-N-[[4-(3-methylsulfonylpyrrolidin-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]-1,4-diazepan-5-one;1-[4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazin-1-yl]ethanone

4-N-[[4-(3-methylsulfonylpyrrolidin-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]-1,4-diazepan-5-one;1-[4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazin-1-yl]ethanone (PubChem CID 161377757) has the molecular formula C73H93F9N20O13S and a molecular weight of 1661.72 g/mol. Its IUPAC name is 4-N-[[4-(3-methylsulfonylpyrrolidin-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]-1,4-diazepan-5-one;1-[4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 4-N-[[4-(3-methylsulfonylpyrrolidin-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]-1,4-diazepan-5-one;1-[4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazin-1-yl]ethanone
• PubChem CID: 161377757
• Molecular Formula: C73H93F9N20O13S
• Molecular Weight: 1661.72 g/mol
• Exact Mass: 1660.68
• IUPAC Name: 4-N-[[4-(3-methylsulfonylpyrrolidin-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]-1,4-diazepan-5-one;1-[4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)CC1.CS(=O)(=O)C1CCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.O=C1CCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)CCN1
• InChI: InChI=1S/C25H32F3N7O4.C24H30F3N7O4.C24H31F3N6O5S/c1-17(36)33-10-12-34(13-11-33)20-8-6-18(7-9-20)14-29-23-21(35(37)38)16-31-24(32-23)30-15-19-4-2-3-5-22(19)39-25(26,27)28;25-24(26,27)38-20-4-2-1-3-17(20)14-30-23-31-15-19(34(36)37)22(32-23)29-13-16-5-7-18(8-6-16)33-11-9-21(35)28-10-12-33;1-39(36,37)19-10-11-32(15-19)18-8-6-16(7-9-18)12-28-22-20(33(34)35)14-30-23(31-22)29-13-17-4-2-3-5-21(17)38-24(25,26)27/h2-5,16,18,20H,6-15H2,1H3,(H2,29,30,31,32);1-4,15-16,18H,5-14H2,(H,28,35)(H2,29,30,31,32);2-5,14,16,18-19H,6-13,15H2,1H3,(H2,28,29,30,31)
• InChIKey: VRHLOSMGLAYCJN-UHFFFAOYSA-N
• XLogP: 11.70
• TPSA: 399.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 28
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1661.72
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

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-methylsulfonylpyrrolidin-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]-1,4-diazepan-5-one;1-[4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazin-1-yl]ethanone?

The IUPAC name of 4-N-[[4-(3-methylsulfonylpyrrolidin-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]-1,4-diazepan-5-one;1-[4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazin-1-yl]ethanone (CID 161377757) is 4-N-[[4-(3-methylsulfonylpyrrolidin-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]-1,4-diazepan-5-one;1-[4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 4-N-[[4-(3-methylsulfonylpyrrolidin-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]-1,4-diazepan-5-one;1-[4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazin-1-yl]ethanone?

The canonical SMILES for 4-N-[[4-(3-methylsulfonylpyrrolidin-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]-1,4-diazepan-5-one;1-[4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)CC1.CS(=O)(=O)C1CCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.O=C1CCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)CCN1.

What is the InChIKey of 4-N-[[4-(3-methylsulfonylpyrrolidin-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]-1,4-diazepan-5-one;1-[4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazin-1-yl]ethanone?

The InChIKey is VRHLOSMGLAYCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N7O4.C24H30F3N7O4.C24H31F3N6O5S/c1-17(36)33-10-12-34(13-11-33)20-8-6-18(7-9-20)14-29-23-21(35(37)38)16-31-24(32-23)30-15-19-4-2-3-5-22(19)39-25(26,27)28;25-24(26,27)38-20-4-2-1-3-17(20)14-30-23-31-15-19(34(36)37)22(32-23)29-13-16-5-7-18(8-6-16)33-11-9-21(35)28-10-12-33;1-39(36,37)19-10-11-32(15-19)18-8-6-16(7-9-18)12-28-22-20(33(34)35)14-30-23(31-22)29-13-17-4-2-3-5-21(17)38-24(25,26)27/h2-5,16,18,20H,6-15H2,1H3,(H2,29,30,31,32);1-4,15-16,18H,5-14H2,(H,28,35)(H2,29,30,31,32);2-5,14,16,18-19H,6-13,15H2,1H3,(H2,28,29,30,31).

What are the key properties of 4-N-[[4-(3-methylsulfonylpyrrolidin-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]-1,4-diazepan-5-one;1-[4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazin-1-yl]ethanone?

4-N-[[4-(3-methylsulfonylpyrrolidin-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]-1,4-diazepan-5-one;1-[4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazin-1-yl]ethanone has a molecular weight of 1661.72 g/mol, XLogP of 11.70, 28 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[[4-(3-methylsulfonylpyrrolidin-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]-1,4-diazepan-5-one;1-[4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 161377757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).