[[6-[[5-bromo-2-[2-methoxy-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-methylphosphoryl]methyl formate

C34H38BrN10O4P — CID 168838622

About [[6-[[5-bromo-2-[2-methoxy-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-methylphosphoryl]methyl formate

[[6-[[5-bromo-2-[2-methoxy-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-methylphosphoryl]methyl formate (PubChem CID 168838622) has the molecular formula C34H38BrN10O4P and a molecular weight of 761.62 g/mol. Its IUPAC name is [[6-[[5-bromo-2-[2-methoxy-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-methylphosphoryl]methyl formate.

Molecular Properties

• Compound Name: [[6-[[5-bromo-2-[2-methoxy-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-methylphosphoryl]methyl formate
• PubChem CID: 168838622
• Molecular Formula: C34H38BrN10O4P
• Molecular Weight: 761.62 g/mol
• Exact Mass: 760.20
• IUPAC Name: [[6-[[5-bromo-2-[2-methoxy-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-methylphosphoryl]methyl formate
• SMILES: COc1cc(N2CCC3(CC2)CN(C)C3)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(=O)COC=O)n1
• InChI: InChI=1S/C34H38BrN10O4P/c1-43-18-34(19-43)7-11-45(12-8-34)28-14-29(48-3)27(13-23(28)22-15-39-44(2)17-22)41-33-38-16-24(35)32(42-33)40-26-6-5-25-30(37-10-9-36-25)31(26)50(4,47)21-49-20-46/h5-6,9-10,13-17,20H,7-8,11-12,18-19,21H2,1-4H3,(H2,38,40,41,42)
• InChIKey: NEYAKNCEEKZAMM-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 152.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.62
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[6-[[5-bromo-2-[2-methoxy-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-methylphosphoryl]methyl formate?

The IUPAC name of [[6-[[5-bromo-2-[2-methoxy-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-methylphosphoryl]methyl formate (CID 168838622) is [[6-[[5-bromo-2-[2-methoxy-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-methylphosphoryl]methyl formate.

What is the SMILES notation for [[6-[[5-bromo-2-[2-methoxy-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-methylphosphoryl]methyl formate?

The canonical SMILES for [[6-[[5-bromo-2-[2-methoxy-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-methylphosphoryl]methyl formate is COc1cc(N2CCC3(CC2)CN(C)C3)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(=O)COC=O)n1.

What is the InChIKey of [[6-[[5-bromo-2-[2-methoxy-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-methylphosphoryl]methyl formate?

The InChIKey is NEYAKNCEEKZAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38BrN10O4P/c1-43-18-34(19-43)7-11-45(12-8-34)28-14-29(48-3)27(13-23(28)22-15-39-44(2)17-22)41-33-38-16-24(35)32(42-33)40-26-6-5-25-30(37-10-9-36-25)31(26)50(4,47)21-49-20-46/h5-6,9-10,13-17,20H,7-8,11-12,18-19,21H2,1-4H3,(H2,38,40,41,42).

What are the key properties of [[6-[[5-bromo-2-[2-methoxy-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-methylphosphoryl]methyl formate?

[[6-[[5-bromo-2-[2-methoxy-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-methylphosphoryl]methyl formate has a molecular weight of 761.62 g/mol, XLogP of 5.36, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[6-[[5-bromo-2-[2-methoxy-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-methylphosphoryl]methyl formate is sourced from PubChem (CID 168838622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).