6-N-[5-bromo-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine

C30H37BrN8OS — CID 170248823

About 6-N-[5-bromo-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine

6-N-[5-bromo-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine (PubChem CID 170248823) has the molecular formula C30H37BrN8OS and a molecular weight of 637.65 g/mol. Its IUPAC name is 6-N-[5-bromo-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine.

Molecular Properties

• Compound Name: 6-N-[5-bromo-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine
• PubChem CID: 170248823
• Molecular Formula: C30H37BrN8OS
• Molecular Weight: 637.65 g/mol
• Exact Mass: 636.20
• IUPAC Name: 6-N-[5-bromo-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine
• SMILES: CSN(C)c1c(Nc2nc(Nc3cc(C)c(C4CCN(C)CC4)cc3OC(C)C)ncc2Br)ccc2nccnc12
• InChI: InChI=1S/C30H37BrN8OS/c1-18(2)40-26-16-21(20-9-13-38(4)14-10-20)19(3)15-25(26)36-30-34-17-22(31)29(37-30)35-24-8-7-23-27(33-12-11-32-23)28(24)39(5)41-6/h7-8,11-12,15-18,20H,9-10,13-14H2,1-6H3,(H2,34,35,36,37)
• InChIKey: MZEKLXRXMFDZIR-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 91.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.65
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine?

The IUPAC name of 6-N-[5-bromo-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine (CID 170248823) is 6-N-[5-bromo-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine.

What is the SMILES notation for 6-N-[5-bromo-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine?

The canonical SMILES for 6-N-[5-bromo-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine is CSN(C)c1c(Nc2nc(Nc3cc(C)c(C4CCN(C)CC4)cc3OC(C)C)ncc2Br)ccc2nccnc12.

What is the InChIKey of 6-N-[5-bromo-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine?

The InChIKey is MZEKLXRXMFDZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37BrN8OS/c1-18(2)40-26-16-21(20-9-13-38(4)14-10-20)19(3)15-25(26)36-30-34-17-22(31)29(37-30)35-24-8-7-23-27(33-12-11-32-23)28(24)39(5)41-6/h7-8,11-12,15-18,20H,9-10,13-14H2,1-6H3,(H2,34,35,36,37).

What are the key properties of 6-N-[5-bromo-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine?

6-N-[5-bromo-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine has a molecular weight of 637.65 g/mol, XLogP of 7.29, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[5-bromo-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine is sourced from PubChem (CID 170248823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).