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

C30H39BrN11O2P — CID 155240207

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

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-methoxy-6-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazin-2-yl]pyrimidine-2,4-diamine (PubChem CID 155240207) has the molecular formula C30H39BrN11O2P and a molecular weight of 696.60 g/mol. Its IUPAC name is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-methoxy-6-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazin-2-yl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-methoxy-6-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazin-2-yl]pyrimidine-2,4-diamine
• PubChem CID: 155240207
• Molecular Formula: C30H39BrN11O2P
• Molecular Weight: 696.60 g/mol
• Exact Mass: 695.22
• IUPAC Name: 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-methoxy-6-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazin-2-yl]pyrimidine-2,4-diamine
• SMILES: COc1nc(N2CCC(N3CCN(C)CC3)CC2)c(C)nc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C30H39BrN11O2P/c1-19-28(42-12-8-20(9-13-42)41-16-14-40(2)15-17-41)39-29(44-3)27(35-19)38-30-34-18-21(31)26(37-30)36-23-7-6-22-24(33-11-10-32-22)25(23)45(4,5)43/h6-7,10-11,18,20H,8-9,12-17H2,1-5H3,(H2,34,35,36,37,38)
• InChIKey: PFNZXCZSENAGTM-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 137.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.60
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-methoxy-6-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazin-2-yl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-methoxy-6-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazin-2-yl]pyrimidine-2,4-diamine (CID 155240207) is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-methoxy-6-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazin-2-yl]pyrimidine-2,4-diamine.

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

The canonical SMILES for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-methoxy-6-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazin-2-yl]pyrimidine-2,4-diamine is COc1nc(N2CCC(N3CCN(C)CC3)CC2)c(C)nc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1.

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

The InChIKey is PFNZXCZSENAGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39BrN11O2P/c1-19-28(42-12-8-20(9-13-42)41-16-14-40(2)15-17-41)39-29(44-3)27(35-19)38-30-34-18-21(31)26(37-30)36-23-7-6-22-24(33-11-10-32-22)25(23)45(4,5)43/h6-7,10-11,18,20H,8-9,12-17H2,1-5H3,(H2,34,35,36,37,38).

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

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-methoxy-6-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazin-2-yl]pyrimidine-2,4-diamine has a molecular weight of 696.60 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-methoxy-6-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazin-2-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155240207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).