6-N-[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methylsulfanyl-5-N-propan-2-ylquinoxaline-5,6-diamine

C31H40BrN9OS — CID 170248851

About 6-N-[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methylsulfanyl-5-N-propan-2-ylquinoxaline-5,6-diamine

6-N-[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methylsulfanyl-5-N-propan-2-ylquinoxaline-5,6-diamine (PubChem CID 170248851) has the molecular formula C31H40BrN9OS and a molecular weight of 666.69 g/mol. Its IUPAC name is 6-N-[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methylsulfanyl-5-N-propan-2-ylquinoxaline-5,6-diamine.

Molecular Properties

• Compound Name: 6-N-[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methylsulfanyl-5-N-propan-2-ylquinoxaline-5,6-diamine
• PubChem CID: 170248851
• Molecular Formula: C31H40BrN9OS
• Molecular Weight: 666.69 g/mol
• Exact Mass: 665.23
• IUPAC Name: 6-N-[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methylsulfanyl-5-N-propan-2-ylquinoxaline-5,6-diamine
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3N(SC)C(C)C)n2)c(OC)cc1N1CCC(N(C)C)C1
• InChI: InChI=1S/C31H40BrN9OS/c1-8-20-15-25(27(42-6)16-26(20)40-14-11-21(18-40)39(4)5)37-31-35-17-22(32)30(38-31)36-24-10-9-23-28(34-13-12-33-23)29(24)41(43-7)19(2)3/h9-10,12-13,15-17,19,21H,8,11,14,18H2,1-7H3,(H2,35,36,37,38)
• InChIKey: QTUDMBKCVXWTGD-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 94.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.69
LogP ≤ 5	6.87
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-[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methylsulfanyl-5-N-propan-2-ylquinoxaline-5,6-diamine?

The IUPAC name of 6-N-[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methylsulfanyl-5-N-propan-2-ylquinoxaline-5,6-diamine (CID 170248851) is 6-N-[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methylsulfanyl-5-N-propan-2-ylquinoxaline-5,6-diamine.

What is the SMILES notation for 6-N-[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methylsulfanyl-5-N-propan-2-ylquinoxaline-5,6-diamine?

The canonical SMILES for 6-N-[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methylsulfanyl-5-N-propan-2-ylquinoxaline-5,6-diamine is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3N(SC)C(C)C)n2)c(OC)cc1N1CCC(N(C)C)C1.

What is the InChIKey of 6-N-[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methylsulfanyl-5-N-propan-2-ylquinoxaline-5,6-diamine?

The InChIKey is QTUDMBKCVXWTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40BrN9OS/c1-8-20-15-25(27(42-6)16-26(20)40-14-11-21(18-40)39(4)5)37-31-35-17-22(32)30(38-31)36-24-10-9-23-28(34-13-12-33-23)29(24)41(43-7)19(2)3/h9-10,12-13,15-17,19,21H,8,11,14,18H2,1-7H3,(H2,35,36,37,38).

What are the key properties of 6-N-[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methylsulfanyl-5-N-propan-2-ylquinoxaline-5,6-diamine?

6-N-[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methylsulfanyl-5-N-propan-2-ylquinoxaline-5,6-diamine has a molecular weight of 666.69 g/mol, XLogP of 6.87, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methylsulfanyl-5-N-propan-2-ylquinoxaline-5,6-diamine is sourced from PubChem (CID 170248851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).