5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-[4-[3-(ethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine

C32H41BrN9OP — CID 158986437

About 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-[4-[3-(ethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine

5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-[4-[3-(ethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine (PubChem CID 158986437) has the molecular formula C32H41BrN9OP and a molecular weight of 678.62 g/mol. Its IUPAC name is 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-[4-[3-(ethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-[4-[3-(ethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine
• PubChem CID: 158986437
• Molecular Formula: C32H41BrN9OP
• Molecular Weight: 678.62 g/mol
• Exact Mass: 677.24
• IUPAC Name: 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-[4-[3-(ethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine
• SMILES: CCNC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6nccnc6c5P(C)C)n4)cc3C)CC2)C1
• InChI: InChI=1S/C32H41BrN9OP/c1-6-34-21-18-42(19-21)22-9-13-41(14-10-22)27-16-28(43-3)26(15-20(27)2)39-32-37-17-23(33)31(40-32)38-25-8-7-24-29(30(25)44(4)5)36-12-11-35-24/h7-8,11-12,15-17,21-22,34H,6,9-10,13-14,18-19H2,1-5H3,(H2,37,38,39,40)
• InChIKey: JPPXNGSPTXNVEM-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 103.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.62
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
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-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-[4-[3-(ethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-[4-[3-(ethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine (CID 158986437) is 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-[4-[3-(ethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-[4-[3-(ethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-[4-[3-(ethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine is CCNC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6nccnc6c5P(C)C)n4)cc3C)CC2)C1.

What is the InChIKey of 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-[4-[3-(ethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine?

The InChIKey is JPPXNGSPTXNVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41BrN9OP/c1-6-34-21-18-42(19-21)22-9-13-41(14-10-22)27-16-28(43-3)26(15-20(27)2)39-32-37-17-23(33)31(40-32)38-25-8-7-24-29(30(25)44(4)5)36-12-11-35-24/h7-8,11-12,15-17,21-22,34H,6,9-10,13-14,18-19H2,1-5H3,(H2,37,38,39,40).

What are the key properties of 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-[4-[3-(ethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine?

5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-[4-[3-(ethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine has a molecular weight of 678.62 g/mol, XLogP of 5.62, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-[4-[3-(ethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 158986437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).