5-bromo-4-N-(5-dimethylphosphinothioylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine

C31H40BrN10OPS — CID 155239890

About 5-bromo-4-N-(5-dimethylphosphinothioylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine

5-bromo-4-N-(5-dimethylphosphinothioylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine (PubChem CID 155239890) has the molecular formula C31H40BrN10OPS and a molecular weight of 711.68 g/mol. Its IUPAC name is 5-bromo-4-N-(5-dimethylphosphinothioylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(5-dimethylphosphinothioylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine
• PubChem CID: 155239890
• Molecular Formula: C31H40BrN10OPS
• Molecular Weight: 711.68 g/mol
• Exact Mass: 710.20
• IUPAC Name: 5-bromo-4-N-(5-dimethylphosphinothioylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine
• SMILES: COc1nc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=S)n1
• InChI: InChI=1S/C31H40BrN10OPS/c1-20-18-25(30(43-3)39-29(20)42-12-8-21(9-13-42)41-16-14-40(2)15-17-41)37-31-35-19-22(32)28(38-31)36-24-7-6-23-26(34-11-10-33-23)27(24)44(4,5)45/h6-7,10-11,18-19,21H,8-9,12-17H2,1-5H3,(H2,35,36,37,38)
• InChIKey: AYUJAPLXSVYPMI-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 107.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.68
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(5-dimethylphosphinothioylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(5-dimethylphosphinothioylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine (CID 155239890) is 5-bromo-4-N-(5-dimethylphosphinothioylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-4-N-(5-dimethylphosphinothioylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-4-N-(5-dimethylphosphinothioylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine is COc1nc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=S)n1.

What is the InChIKey of 5-bromo-4-N-(5-dimethylphosphinothioylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine?

The InChIKey is AYUJAPLXSVYPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40BrN10OPS/c1-20-18-25(30(43-3)39-29(20)42-12-8-21(9-13-42)41-16-14-40(2)15-17-41)37-31-35-19-22(32)28(38-31)36-24-7-6-23-26(34-11-10-33-23)27(24)44(4,5)45/h6-7,10-11,18-19,21H,8-9,12-17H2,1-5H3,(H2,35,36,37,38).

What are the key properties of 5-bromo-4-N-(5-dimethylphosphinothioylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine?

5-bromo-4-N-(5-dimethylphosphinothioylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine has a molecular weight of 711.68 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(5-dimethylphosphinothioylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155239890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).