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

C74H94F9N21O12 — CID 159021311

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

1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-1,4-diazepan-5-one;bis(N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide) (PubChem CID 159021311) has the molecular formula C74H94F9N21O12 and a molecular weight of 1640.68 g/mol. Its IUPAC name is 1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-1,4-diazepan-5-one;bis(N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide).

Molecular Properties

• Compound Name: 1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-1,4-diazepan-5-one;bis(N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide)
• PubChem CID: 159021311
• Molecular Formula: C74H94F9N21O12
• Molecular Weight: 1640.68 g/mol
• Exact Mass: 1639.72
• IUPAC Name: 1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-1,4-diazepan-5-one;bis(N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide)
• SMILES: CC(=O)NC1CCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.CC(=O)NC1CCN(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/2C25H32F3N7O4.C24H30F3N7O4/c2*1-16(36)32-19-10-11-34(15-19)20-8-6-17(7-9-20)12-29-23-21(35(37)38)14-31-24(33-23)30-13-18-4-2-3-5-22(18)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/h2*2-5,14,17,19-20H,6-13,15H2,1H3,(H,32,36)(H2,29,30,31,33);1-4,15-16,18H,5-14H2,(H,28,35)(H2,29,30,31,32)
• InChIKey: JTSVCGAPAVLQRP-UHFFFAOYSA-N
• XLogP: 11.84
• TPSA: 403.65 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 29
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1640.68
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

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 1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-1,4-diazepan-5-one;bis(N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide)?

The IUPAC name of 1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-1,4-diazepan-5-one;bis(N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide) (CID 159021311) is 1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-1,4-diazepan-5-one;bis(N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide).

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

The canonical SMILES for 1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-1,4-diazepan-5-one;bis(N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide) is CC(=O)NC1CCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.CC(=O)NC1CCN(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 1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-1,4-diazepan-5-one;bis(N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide)?

The InChIKey is JTSVCGAPAVLQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H32F3N7O4.C24H30F3N7O4/c2*1-16(36)32-19-10-11-34(15-19)20-8-6-17(7-9-20)12-29-23-21(35(37)38)14-31-24(33-23)30-13-18-4-2-3-5-22(18)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/h2*2-5,14,17,19-20H,6-13,15H2,1H3,(H,32,36)(H2,29,30,31,33);1-4,15-16,18H,5-14H2,(H,28,35)(H2,29,30,31,32).

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

1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-1,4-diazepan-5-one;bis(N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide) has a molecular weight of 1640.68 g/mol, XLogP of 11.84, 29 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-1,4-diazepan-5-one;bis(N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide) is sourced from PubChem (CID 159021311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).