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

C27H36F2N7O2P — CID 138504564

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

5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)-1H-pyrimidin-4-yl]-1-N-methylbenzene-1,2,4-triamine (PubChem CID 138504564) has the molecular formula C27H36F2N7O2P and a molecular weight of 559.60 g/mol. Its IUPAC name is 5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)-1H-pyrimidin-4-yl]-1-N-methylbenzene-1,2,4-triamine.

Molecular Properties

• Compound Name: 5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)-1H-pyrimidin-4-yl]-1-N-methylbenzene-1,2,4-triamine
• PubChem CID: 138504564
• Molecular Formula: C27H36F2N7O2P
• Molecular Weight: 559.60 g/mol
• Exact Mass: 559.26
• IUPAC Name: 5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)-1H-pyrimidin-4-yl]-1-N-methylbenzene-1,2,4-triamine
• SMILES: CN(C)CCN(C)c1cc(OC(F)F)c(NC2(c3cn(C)c4cc(P(C)(C)=O)ccc34)C=CNC=N2)cc1N
• InChI: InChI=1S/C27H36F2N7O2P/c1-34(2)11-12-35(3)24-15-25(38-26(28)29)22(14-21(24)30)33-27(9-10-31-17-32-27)20-16-36(4)23-13-18(39(5,6)37)7-8-19(20)23/h7-10,13-17,26,33H,11-12,30H2,1-6H3,(H,31,32)
• InChIKey: KAHKZJNZSNOWFO-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 100.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.60
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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)-1H-pyrimidin-4-yl]-1-N-methylbenzene-1,2,4-triamine?

The IUPAC name of 5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)-1H-pyrimidin-4-yl]-1-N-methylbenzene-1,2,4-triamine (CID 138504564) is 5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)-1H-pyrimidin-4-yl]-1-N-methylbenzene-1,2,4-triamine.

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

The canonical SMILES for 5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)-1H-pyrimidin-4-yl]-1-N-methylbenzene-1,2,4-triamine is CN(C)CCN(C)c1cc(OC(F)F)c(NC2(c3cn(C)c4cc(P(C)(C)=O)ccc34)C=CNC=N2)cc1N.

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

The InChIKey is KAHKZJNZSNOWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2N7O2P/c1-34(2)11-12-35(3)24-15-25(38-26(28)29)22(14-21(24)30)33-27(9-10-31-17-32-27)20-16-36(4)23-13-18(39(5,6)37)7-8-19(20)23/h7-10,13-17,26,33H,11-12,30H2,1-6H3,(H,31,32).

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

5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-4-N-[4-(6-dimethylphosphoryl-1-methylindol-3-yl)-1H-pyrimidin-4-yl]-1-N-methylbenzene-1,2,4-triamine has a molecular weight of 559.60 g/mol, XLogP of 4.02, 10 rotatable bonds, 3 hydrogen bond donors, and 9 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)-1H-pyrimidin-4-yl]-1-N-methylbenzene-1,2,4-triamine is sourced from PubChem (CID 138504564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).