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

C44H47BrF2N13O6P — CID 178129529

About 1-[6-[4-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-3-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]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-dimethylphosphoryl-3-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 178129529) has the molecular formula C44H47BrF2N13O6P and a molecular weight of 1002.82 g/mol. Its IUPAC name is 1-[6-[4-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-3-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]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-dimethylphosphoryl-3-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 178129529
• Molecular Formula: C44H47BrF2N13O6P
• Molecular Weight: 1002.82 g/mol
• Exact Mass: 1001.27
• IUPAC Name: 1-[6-[4-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-3-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]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([N+](=O)[O-])cc1Nc1ncc(Br)c(Nc2ccc3ncc(F)cc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C44H47BrF2N13O6P/c1-55-34-20-35(30(47)18-28(34)42(54-55)59-12-9-39(61)52-44(59)62)58-15-13-56(14-16-58)24-25-7-10-57(11-8-25)36-21-38(66-2)33(19-37(36)60(63)64)51-43-49-23-29(45)41(53-43)50-32-6-5-31-27(17-26(46)22-48-31)40(32)67(3,4)65/h5-6,17-23,25H,7-16,24H2,1-4H3,(H,52,61,62)(H2,49,50,51,53)
• InChIKey: XIRWTJKEPHJJEJ-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 209.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.82
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-3-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]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-dimethylphosphoryl-3-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (CID 178129529) is 1-[6-[4-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-3-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]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-dimethylphosphoryl-3-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]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-dimethylphosphoryl-3-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]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([N+](=O)[O-])cc1Nc1ncc(Br)c(Nc2ccc3ncc(F)cc3c2P(C)(C)=O)n1.

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

The InChIKey is XIRWTJKEPHJJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47BrF2N13O6P/c1-55-34-20-35(30(47)18-28(34)42(54-55)59-12-9-39(61)52-44(59)62)58-15-13-56(14-16-58)24-25-7-10-57(11-8-25)36-21-38(66-2)33(19-37(36)60(63)64)51-43-49-23-29(45)41(53-43)50-32-6-5-31-27(17-26(46)22-48-31)40(32)67(3,4)65/h5-6,17-23,25H,7-16,24H2,1-4H3,(H,52,61,62)(H2,49,50,51,53).

What are the key properties of 1-[6-[4-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-3-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]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-dimethylphosphoryl-3-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 1002.82 g/mol, XLogP of 7.09, 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-dimethylphosphoryl-3-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178129529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).