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

C33H42BrN8O2P — CID 155239883

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

5-bromo-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (PubChem CID 155239883) has the molecular formula C33H42BrN8O2P and a molecular weight of 693.63 g/mol. Its IUPAC name is 5-bromo-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
• PubChem CID: 155239883
• Molecular Formula: C33H42BrN8O2P
• Molecular Weight: 693.63 g/mol
• Exact Mass: 692.24
• IUPAC Name: 5-bromo-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2cnc3ccccc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C33H42BrN8O2P/c1-22-18-27(30(44-3)19-29(22)42-12-10-23(11-13-42)41-16-14-40(2)15-17-41)38-33-36-20-25(34)32(39-33)37-28-21-35-26-9-7-6-8-24(26)31(28)45(4,5)43/h6-9,18-21,23H,10-17H2,1-5H3,(H2,36,37,38,39)
• InChIKey: DSAQZFMKFILUAN-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 98.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.63
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-bromo-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (CID 155239883) is 5-bromo-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.

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

The canonical SMILES for 5-bromo-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2cnc3ccccc3c2P(C)(C)=O)n1.

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

The InChIKey is DSAQZFMKFILUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42BrN8O2P/c1-22-18-27(30(44-3)19-29(22)42-12-10-23(11-13-42)41-16-14-40(2)15-17-41)38-33-36-20-25(34)32(39-33)37-28-21-35-26-9-7-6-8-24(26)31(28)45(4,5)43/h6-9,18-21,23H,10-17H2,1-5H3,(H2,36,37,38,39).

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

5-bromo-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 693.63 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155239883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).