5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine

C36H45BrN11OP — CID 175587426

About 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine

5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine (PubChem CID 175587426) has the molecular formula C36H45BrN11OP and a molecular weight of 758.71 g/mol. Its IUPAC name is 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine
• PubChem CID: 175587426
• Molecular Formula: C36H45BrN11OP
• Molecular Weight: 758.71 g/mol
• Exact Mass: 757.27
• IUPAC Name: 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCN(CCC3CCNCC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)C)n1
• InChI: InChI=1S/C36H45BrN11OP/c1-46-23-25(21-42-46)26-19-30(32(49-2)20-31(26)48-17-15-47(16-18-48)14-9-24-7-10-38-11-8-24)44-36-41-22-27(37)35(45-36)43-29-6-5-28-33(34(29)50(3)4)40-13-12-39-28/h5-6,12-13,19-24,38H,7-11,14-18H2,1-4H3,(H2,41,43,44,45)
• InChIKey: PEGIWQOJHSLPNB-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 121.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.71
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine (CID 175587426) is 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine is COc1cc(N2CCN(CCC3CCNCC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)C)n1.

What is the InChIKey of 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine?

The InChIKey is PEGIWQOJHSLPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45BrN11OP/c1-46-23-25(21-42-46)26-19-30(32(49-2)20-31(26)48-17-15-47(16-18-48)14-9-24-7-10-38-11-8-24)44-36-41-22-27(37)35(45-36)43-29-6-5-28-33(34(29)50(3)4)40-13-12-39-28/h5-6,12-13,19-24,38H,7-11,14-18H2,1-4H3,(H2,41,43,44,45).

What are the key properties of 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine?

5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 758.71 g/mol, XLogP of 5.96, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 175587426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).