6-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-7-dimethylphosphorylpyrazolo[1,5-a]pyridine-3-carbonitrile

C33H42BrN10O2P — CID 155239964

About 6-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-7-dimethylphosphorylpyrazolo[1,5-a]pyridine-3-carbonitrile

6-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-7-dimethylphosphorylpyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 155239964) has the molecular formula C33H42BrN10O2P and a molecular weight of 721.65 g/mol. Its IUPAC name is 6-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-7-dimethylphosphorylpyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-7-dimethylphosphorylpyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 155239964
• Molecular Formula: C33H42BrN10O2P
• Molecular Weight: 721.65 g/mol
• Exact Mass: 720.24
• IUPAC Name: 6-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-7-dimethylphosphorylpyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4c(C#N)cnn4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C33H42BrN10O2P/c1-6-22-17-27(30(46-3)18-29(22)43-11-9-24(10-12-43)42-15-13-41(2)14-16-42)39-33-36-21-25(34)31(40-33)38-26-7-8-28-23(19-35)20-37-44(28)32(26)47(4,5)45/h7-8,17-18,20-21,24H,6,9-16H2,1-5H3,(H2,36,38,39,40)
• InChIKey: RJMBSOOXAADEGG-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 126.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	721.65
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
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 6-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-7-dimethylphosphorylpyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 6-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-7-dimethylphosphorylpyrazolo[1,5-a]pyridine-3-carbonitrile (CID 155239964) is 6-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-7-dimethylphosphorylpyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-7-dimethylphosphorylpyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 6-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-7-dimethylphosphorylpyrazolo[1,5-a]pyridine-3-carbonitrile is CCc1cc(Nc2ncc(Br)c(Nc3ccc4c(C#N)cnn4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of 6-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-7-dimethylphosphorylpyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is RJMBSOOXAADEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42BrN10O2P/c1-6-22-17-27(30(46-3)18-29(22)43-11-9-24(10-12-43)42-15-13-41(2)14-16-42)39-33-36-21-25(34)31(40-33)38-26-7-8-28-23(19-35)20-37-44(28)32(26)47(4,5)45/h7-8,17-18,20-21,24H,6,9-16H2,1-5H3,(H2,36,38,39,40).

What are the key properties of 6-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-7-dimethylphosphorylpyrazolo[1,5-a]pyridine-3-carbonitrile?

6-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-7-dimethylphosphorylpyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 721.65 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-7-dimethylphosphorylpyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 155239964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).