N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane

C30H40N8O2S9 — CID 158977473

About N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane

N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane (PubChem CID 158977473) has the molecular formula C30H40N8O2S9 and a molecular weight of 833.31 g/mol. Its IUPAC name is N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane.

Molecular Properties

• Compound Name: N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
• PubChem CID: 158977473
• Molecular Formula: C30H40N8O2S9
• Molecular Weight: 833.31 g/mol
• Exact Mass: 832.08
• IUPAC Name: N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
• SMILES: COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncc(N(C)C(=O)C(C)C)c(-c2cn(C)c3ccccc23)n1.S=S=S=S=S=S=S=S=S
• InChI: InChI=1S/C30H40N8O2.S9/c1-19(2)29(39)38(7)26-17-32-30(34-28(26)21-18-37(6)24-12-10-9-11-20(21)24)33-23-15-22(31)25(16-27(23)40-8)36(5)14-13-35(3)4;1-3-5-7-9-8-6-4-2/h9-12,15-19H,13-14,31H2,1-8H3,(H,32,33,34)
• InChIKey: JOOOKQYJDVEYOG-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 104.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.31
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?

The IUPAC name of N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane (CID 158977473) is N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane.

What is the SMILES notation for N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?

The canonical SMILES for N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane is COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncc(N(C)C(=O)C(C)C)c(-c2cn(C)c3ccccc23)n1.S=S=S=S=S=S=S=S=S.

What is the InChIKey of N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?

The InChIKey is JOOOKQYJDVEYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N8O2.S9/c1-19(2)29(39)38(7)26-17-32-30(34-28(26)21-18-37(6)24-12-10-9-11-20(21)24)33-23-15-22(31)25(16-27(23)40-8)36(5)14-13-35(3)4;1-3-5-7-9-8-6-4-2/h9-12,15-19H,13-14,31H2,1-8H3,(H,32,33,34);.

What are the key properties of N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?

N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane has a molecular weight of 833.31 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane is sourced from PubChem (CID 158977473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).