5-bromo-4-N-(5-dimethylphosphoryl-8-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

C33H44BrFN7O4P — CID 155431135

About 5-bromo-4-N-(5-dimethylphosphoryl-8-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

5-bromo-4-N-(5-dimethylphosphoryl-8-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (PubChem CID 155431135) has the molecular formula C33H44BrFN7O4P and a molecular weight of 732.64 g/mol. Its IUPAC name is 5-bromo-4-N-(5-dimethylphosphoryl-8-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(5-dimethylphosphoryl-8-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
• PubChem CID: 155431135
• Molecular Formula: C33H44BrFN7O4P
• Molecular Weight: 732.64 g/mol
• Exact Mass: 731.24
• IUPAC Name: 5-bromo-4-N-(5-dimethylphosphoryl-8-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3cc(F)c4c(c3P(C)(C)=O)OCCO4)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C33H44BrFN7O4P/c1-6-21-17-25(28(44-3)19-27(21)42-9-7-22(8-10-42)41-13-11-40(2)12-14-41)38-33-36-20-23(34)32(39-33)37-26-18-24(35)29-30(46-16-15-45-29)31(26)47(4,5)43/h17-20,22H,6-16H2,1-5H3,(H2,36,37,38,39)
• InChIKey: WQQSKVBFPAVHGZ-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 104.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.64
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-dimethylphosphoryl-8-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(5-dimethylphosphoryl-8-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (CID 155431135) is 5-bromo-4-N-(5-dimethylphosphoryl-8-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-4-N-(5-dimethylphosphoryl-8-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-4-N-(5-dimethylphosphoryl-8-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is CCc1cc(Nc2ncc(Br)c(Nc3cc(F)c4c(c3P(C)(C)=O)OCCO4)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of 5-bromo-4-N-(5-dimethylphosphoryl-8-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

The InChIKey is WQQSKVBFPAVHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44BrFN7O4P/c1-6-21-17-25(28(44-3)19-27(21)42-9-7-22(8-10-42)41-13-11-40(2)12-14-41)38-33-36-20-23(34)32(39-33)37-26-18-24(35)29-30(46-16-15-45-29)31(26)47(4,5)43/h17-20,22H,6-16H2,1-5H3,(H2,36,37,38,39).

What are the key properties of 5-bromo-4-N-(5-dimethylphosphoryl-8-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

5-bromo-4-N-(5-dimethylphosphoryl-8-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 732.64 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(5-dimethylphosphoryl-8-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155431135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).