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

C25H28FN7O3 — CID 118913177

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

4-N-[2-(dimethylamino)ethyl]-3-fluoro-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine (PubChem CID 118913177) has the molecular formula C25H28FN7O3 and a molecular weight of 493.54 g/mol. Its IUPAC name is 4-N-[2-(dimethylamino)ethyl]-3-fluoro-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[2-(dimethylamino)ethyl]-3-fluoro-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
• PubChem CID: 118913177
• Molecular Formula: C25H28FN7O3
• Molecular Weight: 493.54 g/mol
• Exact Mass: 493.22
• IUPAC Name: 4-N-[2-(dimethylamino)ethyl]-3-fluoro-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
• SMILES: COc1c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc([N+](=O)[O-])c(N(C)CCN(C)C)c1F
• InChI: InChI=1S/C25H28FN7O3/c1-30(2)12-13-31(3)23-21(33(34)35)14-19(24(36-5)22(23)26)29-25-27-11-10-18(28-25)17-15-32(4)20-9-7-6-8-16(17)20/h6-11,14-15H,12-13H2,1-5H3,(H,27,28,29)
• InChIKey: YBLNRULFWIHAQQ-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 101.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.54
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[2-(dimethylamino)ethyl]-3-fluoro-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?

The IUPAC name of 4-N-[2-(dimethylamino)ethyl]-3-fluoro-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine (CID 118913177) is 4-N-[2-(dimethylamino)ethyl]-3-fluoro-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine.

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

The canonical SMILES for 4-N-[2-(dimethylamino)ethyl]-3-fluoro-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine is COc1c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc([N+](=O)[O-])c(N(C)CCN(C)C)c1F.

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

The InChIKey is YBLNRULFWIHAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O3/c1-30(2)12-13-31(3)23-21(33(34)35)14-19(24(36-5)22(23)26)29-25-27-11-10-18(28-25)17-15-32(4)20-9-7-6-8-16(17)20/h6-11,14-15H,12-13H2,1-5H3,(H,27,28,29).

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

4-N-[2-(dimethylamino)ethyl]-3-fluoro-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine has a molecular weight of 493.54 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-(dimethylamino)ethyl]-3-fluoro-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 118913177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).