1-N-[4-[1-(dimethylaminosulfanyl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-[ethyl(propyl)amino]ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine

C29H38N8O3S — CID 166694655

About 1-N-[4-[1-(dimethylaminosulfanyl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-[ethyl(propyl)amino]ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine

1-N-[4-[1-(dimethylaminosulfanyl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-[ethyl(propyl)amino]ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine (PubChem CID 166694655) has the molecular formula C29H38N8O3S and a molecular weight of 578.74 g/mol. Its IUPAC name is 1-N-[4-[1-(dimethylaminosulfanyl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-[ethyl(propyl)amino]ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-[4-[1-(dimethylaminosulfanyl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-[ethyl(propyl)amino]ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
• PubChem CID: 166694655
• Molecular Formula: C29H38N8O3S
• Molecular Weight: 578.74 g/mol
• Exact Mass: 578.28
• IUPAC Name: 1-N-[4-[1-(dimethylaminosulfanyl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-[ethyl(propyl)amino]ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
• SMILES: CCCN(CC)CCN(C)c1cc(OC)c(Nc2nccc(-c3cn(SN(C)C)c4ccccc34)n2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C29H38N8O3S/c1-7-15-35(8-2)17-16-34(5)26-19-28(40-6)24(18-27(26)37(38)39)32-29-30-14-13-23(31-29)22-20-36(41-33(3)4)25-12-10-9-11-21(22)25/h9-14,18-20H,7-8,15-17H2,1-6H3,(H,30,31,32)
• InChIKey: IUNSWRPTHUPYOF-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 104.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.74
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[1-(dimethylaminosulfanyl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-[ethyl(propyl)amino]ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

The IUPAC name of 1-N-[4-[1-(dimethylaminosulfanyl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-[ethyl(propyl)amino]ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine (CID 166694655) is 1-N-[4-[1-(dimethylaminosulfanyl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-[ethyl(propyl)amino]ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine.

What is the SMILES notation for 1-N-[4-[1-(dimethylaminosulfanyl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-[ethyl(propyl)amino]ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

The canonical SMILES for 1-N-[4-[1-(dimethylaminosulfanyl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-[ethyl(propyl)amino]ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine is CCCN(CC)CCN(C)c1cc(OC)c(Nc2nccc(-c3cn(SN(C)C)c4ccccc34)n2)cc1[N+](=O)[O-].

What is the InChIKey of 1-N-[4-[1-(dimethylaminosulfanyl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-[ethyl(propyl)amino]ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

The InChIKey is IUNSWRPTHUPYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O3S/c1-7-15-35(8-2)17-16-34(5)26-19-28(40-6)24(18-27(26)37(38)39)32-29-30-14-13-23(31-29)22-20-36(41-33(3)4)25-12-10-9-11-21(22)25/h9-14,18-20H,7-8,15-17H2,1-6H3,(H,30,31,32).

What are the key properties of 1-N-[4-[1-(dimethylaminosulfanyl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-[ethyl(propyl)amino]ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

1-N-[4-[1-(dimethylaminosulfanyl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-[ethyl(propyl)amino]ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine has a molecular weight of 578.74 g/mol, XLogP of 5.90, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[1-(dimethylaminosulfanyl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-[ethyl(propyl)amino]ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 166694655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).