5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine;2-(difluoromethoxy)-4-N-[2-(dimethylamino)ethyl]-1-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine

C54H66F4N14O6P2 — CID 159077444

About 5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine;2-(difluoromethoxy)-4-N-[2-(dimethylamino)ethyl]-1-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine

5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine;2-(difluoromethoxy)-4-N-[2-(dimethylamino)ethyl]-1-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine (PubChem CID 159077444) has the molecular formula C54H66F4N14O6P2 and a molecular weight of 1145.15 g/mol. Its IUPAC name is 5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine;2-(difluoromethoxy)-4-N-[2-(dimethylamino)ethyl]-1-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine.

Molecular Properties

• Compound Name: 5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine;2-(difluoromethoxy)-4-N-[2-(dimethylamino)ethyl]-1-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine
• PubChem CID: 159077444
• Molecular Formula: C54H66F4N14O6P2
• Molecular Weight: 1145.15 g/mol
• Exact Mass: 1144.47
• IUPAC Name: 5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine;2-(difluoromethoxy)-4-N-[2-(dimethylamino)ethyl]-1-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine
• SMILES: CN(C)CCN(C)c1cc(OC(F)F)c(Nc2nccc(-c3cn(C)c4cc(P(C)(C)=O)ccc34)n2)cc1N.CN(C)CCN(C)c1cc(OC(F)F)c(Nc2nccc(-c3cn(C)c4cc(P(C)(C)=O)ccc34)n2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H32F2N7O4P.C27H34F2N7O2P/c1-33(2)11-12-34(3)23-15-25(40-26(28)29)21(14-24(23)36(37)38)32-27-30-10-9-20(31-27)19-16-35(4)22-13-17(41(5,6)39)7-8-18(19)22;1-34(2)11-12-35(3)24-15-25(38-26(28)29)22(14-20(24)30)33-27-31-10-9-21(32-27)19-16-36(4)23-13-17(39(5,6)37)7-8-18(19)23/h7-10,13-16,26H,11-12H2,1-6H3,(H,30,31,32);7-10,13-16,26H,11-12,30H2,1-6H3,(H,31,32,33)
• InChIKey: KAKTVMHWCBMGJJ-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 220.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.15
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine;2-(difluoromethoxy)-4-N-[2-(dimethylamino)ethyl]-1-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine?

The IUPAC name of 5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine;2-(difluoromethoxy)-4-N-[2-(dimethylamino)ethyl]-1-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine (CID 159077444) is 5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine;2-(difluoromethoxy)-4-N-[2-(dimethylamino)ethyl]-1-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine.

What is the SMILES notation for 5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine;2-(difluoromethoxy)-4-N-[2-(dimethylamino)ethyl]-1-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine?

The canonical SMILES for 5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine;2-(difluoromethoxy)-4-N-[2-(dimethylamino)ethyl]-1-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine is CN(C)CCN(C)c1cc(OC(F)F)c(Nc2nccc(-c3cn(C)c4cc(P(C)(C)=O)ccc34)n2)cc1N.CN(C)CCN(C)c1cc(OC(F)F)c(Nc2nccc(-c3cn(C)c4cc(P(C)(C)=O)ccc34)n2)cc1[N+](=O)[O-].

What is the InChIKey of 5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine;2-(difluoromethoxy)-4-N-[2-(dimethylamino)ethyl]-1-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine?

The InChIKey is KAKTVMHWCBMGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N7O4P.C27H34F2N7O2P/c1-33(2)11-12-34(3)23-15-25(40-26(28)29)21(14-24(23)36(37)38)32-27-30-10-9-20(31-27)19-16-35(4)22-13-17(41(5,6)39)7-8-18(19)22;1-34(2)11-12-35(3)24-15-25(38-26(28)29)22(14-20(24)30)33-27-31-10-9-21(32-27)19-16-36(4)23-13-17(39(5,6)37)7-8-18(19)23/h7-10,13-16,26H,11-12H2,1-6H3,(H,30,31,32);7-10,13-16,26H,11-12,30H2,1-6H3,(H,31,32,33).

What are the key properties of 5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine;2-(difluoromethoxy)-4-N-[2-(dimethylamino)ethyl]-1-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine?

5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine;2-(difluoromethoxy)-4-N-[2-(dimethylamino)ethyl]-1-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine has a molecular weight of 1145.15 g/mol, XLogP of 9.94, 21 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine;2-(difluoromethoxy)-4-N-[2-(dimethylamino)ethyl]-1-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 159077444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).