1-[6-[4-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

C48H53BrFN14O4P — CID 178129598

About 1-[6-[4-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

1-[6-[4-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 178129598) has the molecular formula C48H53BrFN14O4P and a molecular weight of 1019.92 g/mol. Its IUPAC name is 1-[6-[4-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[6-[4-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 178129598
• Molecular Formula: C48H53BrFN14O4P
• Molecular Weight: 1019.92 g/mol
• Exact Mass: 1018.33
• IUPAC Name: 1-[6-[4-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• SMILES: COc1cc(N2CCC(CN3CCN(c4cc5c(cc4F)c(N4CCC(=O)NC4=O)nn5C)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3ncccc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C48H53BrFN14O4P/c1-59-28-30(25-53-59)32-22-38(55-47-52-26-34(49)45(57-47)54-37-9-8-36-31(7-6-13-51-36)44(37)69(4,5)67)42(68-3)24-40(32)62-14-10-29(11-15-62)27-61-17-19-63(20-18-61)41-23-39-33(21-35(41)50)46(58-60(39)2)64-16-12-43(65)56-48(64)66/h6-9,13,21-26,28-29H,10-12,14-20,27H2,1-5H3,(H,56,65,66)(H2,52,54,55,57)
• InChIKey: VJUCHPTTWFTMOW-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 183.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.92
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[6-[4-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (CID 178129598) is 1-[6-[4-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[6-[4-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[6-[4-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is COc1cc(N2CCC(CN3CCN(c4cc5c(cc4F)c(N4CCC(=O)NC4=O)nn5C)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3ncccc3c2P(C)(C)=O)n1.

What is the InChIKey of 1-[6-[4-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The InChIKey is VJUCHPTTWFTMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53BrFN14O4P/c1-59-28-30(25-53-59)32-22-38(55-47-52-26-34(49)45(57-47)54-37-9-8-36-31(7-6-13-51-36)44(37)69(4,5)67)42(68-3)24-40(32)62-14-10-29(11-15-62)27-61-17-19-63(20-18-61)41-23-39-33(21-35(41)50)46(58-60(39)2)64-16-12-43(65)56-48(64)66/h6-9,13,21-26,28-29H,10-12,14-20,27H2,1-5H3,(H,56,65,66)(H2,52,54,55,57).

What are the key properties of 1-[6-[4-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

1-[6-[4-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 1019.92 g/mol, XLogP of 7.44, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-[[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178129598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).