3-[2-[4-[2-(diethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-N,N-dimethylindole-1-sulfinamide

C28H36N8O4S — CID 121280170

About 3-[2-[4-[2-(diethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-N,N-dimethylindole-1-sulfinamide

3-[2-[4-[2-(diethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-N,N-dimethylindole-1-sulfinamide (PubChem CID 121280170) has the molecular formula C28H36N8O4S and a molecular weight of 580.72 g/mol. Its IUPAC name is 3-[2-[4-[2-(diethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-N,N-dimethylindole-1-sulfinamide.

Molecular Properties

• Compound Name: 3-[2-[4-[2-(diethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-N,N-dimethylindole-1-sulfinamide
• PubChem CID: 121280170
• Molecular Formula: C28H36N8O4S
• Molecular Weight: 580.72 g/mol
• Exact Mass: 580.26
• IUPAC Name: 3-[2-[4-[2-(diethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-N,N-dimethylindole-1-sulfinamide
• SMILES: CCN(CC)CCN(C)c1cc(OC)c(Nc2nccc(-c3cn(S(=O)N(C)C)c4ccccc34)n2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C28H36N8O4S/c1-7-34(8-2)16-15-33(5)25-18-27(40-6)23(17-26(25)36(37)38)31-28-29-14-13-22(30-28)21-19-35(41(39)32(3)4)24-12-10-9-11-20(21)24/h9-14,17-19H,7-8,15-16H2,1-6H3,(H,29,30,31)
• InChIKey: YHXKHKJUPXLFAR-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 121.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.72
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 3-[2-[4-[2-(diethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-N,N-dimethylindole-1-sulfinamide?

The IUPAC name of 3-[2-[4-[2-(diethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-N,N-dimethylindole-1-sulfinamide (CID 121280170) is 3-[2-[4-[2-(diethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-N,N-dimethylindole-1-sulfinamide.

What is the SMILES notation for 3-[2-[4-[2-(diethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-N,N-dimethylindole-1-sulfinamide?

The canonical SMILES for 3-[2-[4-[2-(diethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-N,N-dimethylindole-1-sulfinamide is CCN(CC)CCN(C)c1cc(OC)c(Nc2nccc(-c3cn(S(=O)N(C)C)c4ccccc34)n2)cc1[N+](=O)[O-].

What is the InChIKey of 3-[2-[4-[2-(diethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-N,N-dimethylindole-1-sulfinamide?

The InChIKey is YHXKHKJUPXLFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O4S/c1-7-34(8-2)16-15-33(5)25-18-27(40-6)23(17-26(25)36(37)38)31-28-29-14-13-22(30-28)21-19-35(41(39)32(3)4)24-12-10-9-11-20(21)24/h9-14,17-19H,7-8,15-16H2,1-6H3,(H,29,30,31).

What are the key properties of 3-[2-[4-[2-(diethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-N,N-dimethylindole-1-sulfinamide?

3-[2-[4-[2-(diethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-N,N-dimethylindole-1-sulfinamide has a molecular weight of 580.72 g/mol, XLogP of 4.53, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[2-(diethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-N,N-dimethylindole-1-sulfinamide is sourced from PubChem (CID 121280170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).