5-bromo-4-N-(5-dimethylphosphoryl-7-fluoroquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

C33H42BrFN9O2P — CID 155743425

About 5-bromo-4-N-(5-dimethylphosphoryl-7-fluoroquinoxalin-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-7-fluoroquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (PubChem CID 155743425) has the molecular formula C33H42BrFN9O2P and a molecular weight of 726.64 g/mol. Its IUPAC name is 5-bromo-4-N-(5-dimethylphosphoryl-7-fluoroquinoxalin-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-7-fluoroquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
• PubChem CID: 155743425
• Molecular Formula: C33H42BrFN9O2P
• Molecular Weight: 726.64 g/mol
• Exact Mass: 725.24
• IUPAC Name: 5-bromo-4-N-(5-dimethylphosphoryl-7-fluoroquinoxalin-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(Nc3c(F)cc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C33H42BrFN9O2P/c1-6-21-17-25(28(46-3)19-27(21)44-11-7-22(8-12-44)43-15-13-42(2)14-16-43)39-33-38-20-23(34)32(41-33)40-29-24(35)18-26-30(37-10-9-36-26)31(29)47(4,5)45/h9-10,17-20,22H,6-8,11-16H2,1-5H3,(H2,38,39,40,41)
• InChIKey: CLCPZAYERXUVBD-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 111.64 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	726.64
LogP ≤ 5	5.84
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-7-fluoroquinoxalin-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-7-fluoroquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (CID 155743425) is 5-bromo-4-N-(5-dimethylphosphoryl-7-fluoroquinoxalin-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-7-fluoroquinoxalin-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-7-fluoroquinoxalin-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(Nc3c(F)cc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of 5-bromo-4-N-(5-dimethylphosphoryl-7-fluoroquinoxalin-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 CLCPZAYERXUVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42BrFN9O2P/c1-6-21-17-25(28(46-3)19-27(21)44-11-7-22(8-12-44)43-15-13-42(2)14-16-43)39-33-38-20-23(34)32(41-33)40-29-24(35)18-26-30(37-10-9-36-26)31(29)47(4,5)45/h9-10,17-20,22H,6-8,11-16H2,1-5H3,(H2,38,39,40,41).

What are the key properties of 5-bromo-4-N-(5-dimethylphosphoryl-7-fluoroquinoxalin-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-7-fluoroquinoxalin-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 726.64 g/mol, XLogP of 5.84, 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-7-fluoroquinoxalin-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 155743425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).