5-bromo-2-N-[2-chloro-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(5-dimethylphosphanylquinoxalin-6-yl)pyrimidine-2,4-diamine

C31H38BrClN9P — CID 174155115

About 5-bromo-2-N-[2-chloro-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(5-dimethylphosphanylquinoxalin-6-yl)pyrimidine-2,4-diamine

5-bromo-2-N-[2-chloro-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(5-dimethylphosphanylquinoxalin-6-yl)pyrimidine-2,4-diamine (PubChem CID 174155115) has the molecular formula C31H38BrClN9P and a molecular weight of 683.04 g/mol. Its IUPAC name is 5-bromo-2-N-[2-chloro-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(5-dimethylphosphanylquinoxalin-6-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-2-N-[2-chloro-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(5-dimethylphosphanylquinoxalin-6-yl)pyrimidine-2,4-diamine
• PubChem CID: 174155115
• Molecular Formula: C31H38BrClN9P
• Molecular Weight: 683.04 g/mol
• Exact Mass: 681.19
• IUPAC Name: 5-bromo-2-N-[2-chloro-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(5-dimethylphosphanylquinoxalin-6-yl)pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)C)n2)c(Cl)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C31H38BrClN9P/c1-20-17-26(23(33)18-27(20)42-11-7-21(8-12-42)41-15-13-40(2)14-16-41)38-31-36-19-22(32)30(39-31)37-25-6-5-24-28(29(25)43(3)4)35-10-9-34-24/h5-6,9-10,17-19,21H,7-8,11-16H2,1-4H3,(H2,36,37,38,39)
• InChIKey: AOISZPNYBGVFHW-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 85.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.04
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-[2-chloro-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(5-dimethylphosphanylquinoxalin-6-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-2-N-[2-chloro-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(5-dimethylphosphanylquinoxalin-6-yl)pyrimidine-2,4-diamine (CID 174155115) is 5-bromo-2-N-[2-chloro-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(5-dimethylphosphanylquinoxalin-6-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-2-N-[2-chloro-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(5-dimethylphosphanylquinoxalin-6-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-2-N-[2-chloro-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(5-dimethylphosphanylquinoxalin-6-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)C)n2)c(Cl)cc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of 5-bromo-2-N-[2-chloro-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(5-dimethylphosphanylquinoxalin-6-yl)pyrimidine-2,4-diamine?

The InChIKey is AOISZPNYBGVFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38BrClN9P/c1-20-17-26(23(33)18-27(20)42-11-7-21(8-12-42)41-15-13-40(2)14-16-41)38-31-36-19-22(32)30(39-31)37-25-6-5-24-28(29(25)43(3)4)35-10-9-34-24/h5-6,9-10,17-19,21H,7-8,11-16H2,1-4H3,(H2,36,37,38,39).

What are the key properties of 5-bromo-2-N-[2-chloro-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(5-dimethylphosphanylquinoxalin-6-yl)pyrimidine-2,4-diamine?

5-bromo-2-N-[2-chloro-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(5-dimethylphosphanylquinoxalin-6-yl)pyrimidine-2,4-diamine has a molecular weight of 683.04 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-N-[2-chloro-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(5-dimethylphosphanylquinoxalin-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 174155115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).