5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-6-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine

C33H44BrN10OP — CID 155240847

About 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-6-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine

5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-6-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine (PubChem CID 155240847) has the molecular formula C33H44BrN10OP and a molecular weight of 707.66 g/mol. Its IUPAC name is 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-6-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-6-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine
• PubChem CID: 155240847
• Molecular Formula: C33H44BrN10OP
• Molecular Weight: 707.66 g/mol
• Exact Mass: 706.26
• IUPAC Name: 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-6-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)C)n2)c(OC)nc1N1CCC(N2CCCN(C)CC2)CC1
• InChI: InChI=1S/C33H44BrN10OP/c1-6-22-20-27(32(45-3)41-31(22)44-16-10-23(11-17-44)43-15-7-14-42(2)18-19-43)39-33-37-21-24(34)30(40-33)38-26-9-8-25-28(29(26)46(4)5)36-13-12-35-25/h8-9,12-13,20-21,23H,6-7,10-11,14-19H2,1-5H3,(H2,37,38,39,40)
• InChIKey: ZVXWXRNHXBJTOS-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 107.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.66
LogP ≤ 5	5.61
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-dimethylphosphanylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-6-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-6-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine (CID 155240847) is 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-6-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-6-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-6-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)C)n2)c(OC)nc1N1CCC(N2CCCN(C)CC2)CC1.

What is the InChIKey of 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-6-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine?

The InChIKey is ZVXWXRNHXBJTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44BrN10OP/c1-6-22-20-27(32(45-3)41-31(22)44-16-10-23(11-17-44)43-15-7-14-42(2)18-19-43)39-33-37-21-24(34)30(40-33)38-26-9-8-25-28(29(26)46(4)5)36-13-12-35-25/h8-9,12-13,20-21,23H,6-7,10-11,14-19H2,1-5H3,(H2,37,38,39,40).

What are the key properties of 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-6-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine?

5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-6-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine has a molecular weight of 707.66 g/mol, XLogP of 5.61, 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-dimethylphosphanylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-6-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155240847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).