1-N-[2-(dimethylamino)ethyl]-4-N-[5-fluoro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-2-nitrobenzene-1,4-diamine

C23H23F2N7O2 — CID 166477433

About 1-N-[2-(dimethylamino)ethyl]-4-N-[5-fluoro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-2-nitrobenzene-1,4-diamine

1-N-[2-(dimethylamino)ethyl]-4-N-[5-fluoro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-2-nitrobenzene-1,4-diamine (PubChem CID 166477433) has the molecular formula C23H23F2N7O2 and a molecular weight of 467.48 g/mol. Its IUPAC name is 1-N-[2-(dimethylamino)ethyl]-4-N-[5-fluoro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-2-nitrobenzene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-[2-(dimethylamino)ethyl]-4-N-[5-fluoro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-2-nitrobenzene-1,4-diamine
• PubChem CID: 166477433
• Molecular Formula: C23H23F2N7O2
• Molecular Weight: 467.48 g/mol
• Exact Mass: 467.19
• IUPAC Name: 1-N-[2-(dimethylamino)ethyl]-4-N-[5-fluoro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-2-nitrobenzene-1,4-diamine
• SMILES: CN(C)CCN(C)c1ccc(Nc2ncc(F)c(-c3c[nH]c4c(F)cccc34)n2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C23H23F2N7O2/c1-30(2)9-10-31(3)19-8-7-14(11-20(19)32(33)34)28-23-27-13-18(25)22(29-23)16-12-26-21-15(16)5-4-6-17(21)24/h4-8,11-13,26H,9-10H2,1-3H3,(H,27,28,29)
• InChIKey: RDAOTSGZSBMKGK-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 103.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.48
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-N-[2-(dimethylamino)ethyl]-4-N-[5-fluoro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-2-nitrobenzene-1,4-diamine?

The IUPAC name of 1-N-[2-(dimethylamino)ethyl]-4-N-[5-fluoro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-2-nitrobenzene-1,4-diamine (CID 166477433) is 1-N-[2-(dimethylamino)ethyl]-4-N-[5-fluoro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-2-nitrobenzene-1,4-diamine.

What is the SMILES notation for 1-N-[2-(dimethylamino)ethyl]-4-N-[5-fluoro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-2-nitrobenzene-1,4-diamine?

The canonical SMILES for 1-N-[2-(dimethylamino)ethyl]-4-N-[5-fluoro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-2-nitrobenzene-1,4-diamine is CN(C)CCN(C)c1ccc(Nc2ncc(F)c(-c3c[nH]c4c(F)cccc34)n2)cc1[N+](=O)[O-].

What is the InChIKey of 1-N-[2-(dimethylamino)ethyl]-4-N-[5-fluoro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-2-nitrobenzene-1,4-diamine?

The InChIKey is RDAOTSGZSBMKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7O2/c1-30(2)9-10-31(3)19-8-7-14(11-20(19)32(33)34)28-23-27-13-18(25)22(29-23)16-12-26-21-15(16)5-4-6-17(21)24/h4-8,11-13,26H,9-10H2,1-3H3,(H,27,28,29).

What are the key properties of 1-N-[2-(dimethylamino)ethyl]-4-N-[5-fluoro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-2-nitrobenzene-1,4-diamine?

1-N-[2-(dimethylamino)ethyl]-4-N-[5-fluoro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-2-nitrobenzene-1,4-diamine has a molecular weight of 467.48 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-(dimethylamino)ethyl]-4-N-[5-fluoro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-2-nitrobenzene-1,4-diamine is sourced from PubChem (CID 166477433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).