6-[[5-bromo-2-[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-5-dimethylphosphorylquinoline-2-carbonitrile

C49H52BrFN15O4P — CID 178129572

About 6-[[5-bromo-2-[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-5-dimethylphosphorylquinoline-2-carbonitrile

6-[[5-bromo-2-[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-5-dimethylphosphorylquinoline-2-carbonitrile (PubChem CID 178129572) has the molecular formula C49H52BrFN15O4P and a molecular weight of 1044.93 g/mol. Its IUPAC name is 6-[[5-bromo-2-[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-5-dimethylphosphorylquinoline-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[5-bromo-2-[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-5-dimethylphosphorylquinoline-2-carbonitrile
• PubChem CID: 178129572
• Molecular Formula: C49H52BrFN15O4P
• Molecular Weight: 1044.93 g/mol
• Exact Mass: 1043.32
• IUPAC Name: 6-[[5-bromo-2-[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-5-dimethylphosphorylquinoline-2-carbonitrile
• SMILES: COc1cc(N2CCC(CN3CCN(c4cc5c(cc4F)c(N4CCC(=O)NC4=O)nn5C)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3nc(C#N)ccc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C49H52BrFN15O4P/c1-61-28-30(25-54-61)33-21-39(57-48-53-26-35(50)46(59-48)56-38-9-8-37-32(45(38)71(4,5)69)7-6-31(24-52)55-37)43(70-3)23-41(33)64-13-10-29(11-14-64)27-63-16-18-65(19-17-63)42-22-40-34(20-36(42)51)47(60-62(40)2)66-15-12-44(67)58-49(66)68/h6-9,20-23,25-26,28-29H,10-19,27H2,1-5H3,(H,58,67,68)(H2,53,56,57,59)
• InChIKey: FBFSIDJDWZLRNM-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 207.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.93
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[5-bromo-2-[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-5-dimethylphosphorylquinoline-2-carbonitrile?

The IUPAC name of 6-[[5-bromo-2-[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-5-dimethylphosphorylquinoline-2-carbonitrile (CID 178129572) is 6-[[5-bromo-2-[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-5-dimethylphosphorylquinoline-2-carbonitrile.

What is the SMILES notation for 6-[[5-bromo-2-[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-5-dimethylphosphorylquinoline-2-carbonitrile?

The canonical SMILES for 6-[[5-bromo-2-[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-5-dimethylphosphorylquinoline-2-carbonitrile is COc1cc(N2CCC(CN3CCN(c4cc5c(cc4F)c(N4CCC(=O)NC4=O)nn5C)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3nc(C#N)ccc3c2P(C)(C)=O)n1.

What is the InChIKey of 6-[[5-bromo-2-[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-5-dimethylphosphorylquinoline-2-carbonitrile?

The InChIKey is FBFSIDJDWZLRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52BrFN15O4P/c1-61-28-30(25-54-61)33-21-39(57-48-53-26-35(50)46(59-48)56-38-9-8-37-32(45(38)71(4,5)69)7-6-31(24-52)55-37)43(70-3)23-41(33)64-13-10-29(11-14-64)27-63-16-18-65(19-17-63)42-22-40-34(20-36(42)51)47(60-62(40)2)66-15-12-44(67)58-49(66)68/h6-9,20-23,25-26,28-29H,10-19,27H2,1-5H3,(H,58,67,68)(H2,53,56,57,59).

What are the key properties of 6-[[5-bromo-2-[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-5-dimethylphosphorylquinoline-2-carbonitrile?

6-[[5-bromo-2-[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-5-dimethylphosphorylquinoline-2-carbonitrile has a molecular weight of 1044.93 g/mol, XLogP of 7.31, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-bromo-2-[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-5-dimethylphosphorylquinoline-2-carbonitrile is sourced from PubChem (CID 178129572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).