5-bromo-4-N-[2-dimethylphosphoryl-4-(furan-2-yl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-propylphenyl]pyrimidine-2,4-diamine

C36H47BrN7O3P — CID 166504252

About 5-bromo-4-N-[2-dimethylphosphoryl-4-(furan-2-yl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-propylphenyl]pyrimidine-2,4-diamine

5-bromo-4-N-[2-dimethylphosphoryl-4-(furan-2-yl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-propylphenyl]pyrimidine-2,4-diamine (PubChem CID 166504252) has the molecular formula C36H47BrN7O3P and a molecular weight of 736.70 g/mol. Its IUPAC name is 5-bromo-4-N-[2-dimethylphosphoryl-4-(furan-2-yl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-propylphenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-[2-dimethylphosphoryl-4-(furan-2-yl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-propylphenyl]pyrimidine-2,4-diamine
• PubChem CID: 166504252
• Molecular Formula: C36H47BrN7O3P
• Molecular Weight: 736.70 g/mol
• Exact Mass: 735.27
• IUPAC Name: 5-bromo-4-N-[2-dimethylphosphoryl-4-(furan-2-yl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-propylphenyl]pyrimidine-2,4-diamine
• SMILES: CCCc1cc(Nc2ncc(Br)c(Nc3ccc(-c4ccco4)cc3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C36H47BrN7O3P/c1-6-8-25-21-30(33(46-3)23-31(25)44-14-12-27(13-15-44)43-18-16-42(2)17-19-43)40-36-38-24-28(37)35(41-36)39-29-11-10-26(32-9-7-20-47-32)22-34(29)48(4,5)45/h7,9-11,20-24,27H,6,8,12-19H2,1-5H3,(H2,38,39,40,41)
• InChIKey: KWMNHNRSXSHFHN-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 99.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.70
LogP ≤ 5	7.41
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-[2-dimethylphosphoryl-4-(furan-2-yl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-propylphenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-[2-dimethylphosphoryl-4-(furan-2-yl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-propylphenyl]pyrimidine-2,4-diamine (CID 166504252) is 5-bromo-4-N-[2-dimethylphosphoryl-4-(furan-2-yl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-propylphenyl]pyrimidine-2,4-diamine.

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

The canonical SMILES for 5-bromo-4-N-[2-dimethylphosphoryl-4-(furan-2-yl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-propylphenyl]pyrimidine-2,4-diamine is CCCc1cc(Nc2ncc(Br)c(Nc3ccc(-c4ccco4)cc3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.

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

The InChIKey is KWMNHNRSXSHFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47BrN7O3P/c1-6-8-25-21-30(33(46-3)23-31(25)44-14-12-27(13-15-44)43-18-16-42(2)17-19-43)40-36-38-24-28(37)35(41-36)39-29-11-10-26(32-9-7-20-47-32)22-34(29)48(4,5)45/h7,9-11,20-24,27H,6,8,12-19H2,1-5H3,(H2,38,39,40,41).

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

5-bromo-4-N-[2-dimethylphosphoryl-4-(furan-2-yl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-propylphenyl]pyrimidine-2,4-diamine has a molecular weight of 736.70 g/mol, XLogP of 7.41, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-[2-dimethylphosphoryl-4-(furan-2-yl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-propylphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 166504252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).