6-N-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]-5-ethylpyrimidin-4-yl]-5-N-ethyl-5-N-methylsulfanylquinoxaline-5,6-diamine

C32H43N9OS — CID 170248594

About 6-N-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]-5-ethylpyrimidin-4-yl]-5-N-ethyl-5-N-methylsulfanylquinoxaline-5,6-diamine

6-N-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]-5-ethylpyrimidin-4-yl]-5-N-ethyl-5-N-methylsulfanylquinoxaline-5,6-diamine (PubChem CID 170248594) has the molecular formula C32H43N9OS and a molecular weight of 601.83 g/mol. Its IUPAC name is 6-N-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]-5-ethylpyrimidin-4-yl]-5-N-ethyl-5-N-methylsulfanylquinoxaline-5,6-diamine.

Molecular Properties

• Compound Name: 6-N-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]-5-ethylpyrimidin-4-yl]-5-N-ethyl-5-N-methylsulfanylquinoxaline-5,6-diamine
• PubChem CID: 170248594
• Molecular Formula: C32H43N9OS
• Molecular Weight: 601.83 g/mol
• Exact Mass: 601.33
• IUPAC Name: 6-N-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]-5-ethylpyrimidin-4-yl]-5-N-ethyl-5-N-methylsulfanylquinoxaline-5,6-diamine
• SMILES: CCc1cc(Nc2ncc(CC)c(Nc3ccc4nccnc4c3N(CC)SC)n2)c(OC)cc1N1CCC(N(C)C)C1
• InChI: InChI=1S/C32H43N9OS/c1-8-21-17-26(28(42-6)18-27(21)40-16-13-23(20-40)39(4)5)37-32-35-19-22(9-2)31(38-32)36-25-12-11-24-29(34-15-14-33-24)30(25)41(10-3)43-7/h11-12,14-15,17-19,23H,8-10,13,16,20H2,1-7H3,(H2,35,36,37,38)
• InChIKey: RZZJMHWIBICTCD-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 94.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	601.83
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]-5-ethylpyrimidin-4-yl]-5-N-ethyl-5-N-methylsulfanylquinoxaline-5,6-diamine?

The IUPAC name of 6-N-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]-5-ethylpyrimidin-4-yl]-5-N-ethyl-5-N-methylsulfanylquinoxaline-5,6-diamine (CID 170248594) is 6-N-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]-5-ethylpyrimidin-4-yl]-5-N-ethyl-5-N-methylsulfanylquinoxaline-5,6-diamine.

What is the SMILES notation for 6-N-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]-5-ethylpyrimidin-4-yl]-5-N-ethyl-5-N-methylsulfanylquinoxaline-5,6-diamine?

The canonical SMILES for 6-N-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]-5-ethylpyrimidin-4-yl]-5-N-ethyl-5-N-methylsulfanylquinoxaline-5,6-diamine is CCc1cc(Nc2ncc(CC)c(Nc3ccc4nccnc4c3N(CC)SC)n2)c(OC)cc1N1CCC(N(C)C)C1.

What is the InChIKey of 6-N-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]-5-ethylpyrimidin-4-yl]-5-N-ethyl-5-N-methylsulfanylquinoxaline-5,6-diamine?

The InChIKey is RZZJMHWIBICTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N9OS/c1-8-21-17-26(28(42-6)18-27(21)40-16-13-23(20-40)39(4)5)37-32-35-19-22(9-2)31(38-32)36-25-12-11-24-29(34-15-14-33-24)30(25)41(10-3)43-7/h11-12,14-15,17-19,23H,8-10,13,16,20H2,1-7H3,(H2,35,36,37,38).

What are the key properties of 6-N-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]-5-ethylpyrimidin-4-yl]-5-N-ethyl-5-N-methylsulfanylquinoxaline-5,6-diamine?

6-N-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]-5-ethylpyrimidin-4-yl]-5-N-ethyl-5-N-methylsulfanylquinoxaline-5,6-diamine has a molecular weight of 601.83 g/mol, XLogP of 6.28, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]-5-ethylpyrimidin-4-yl]-5-N-ethyl-5-N-methylsulfanylquinoxaline-5,6-diamine is sourced from PubChem (CID 170248594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).