1-[6-[4-[[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(trifluoromethyl)quinolin-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

C49H52BrF4N14O4P — CID 178129565

About 1-[6-[4-[[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(trifluoromethyl)quinolin-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-dimethylphosphoryl-2-(trifluoromethyl)quinolin-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 178129565) has the molecular formula C49H52BrF4N14O4P and a molecular weight of 1087.92 g/mol. Its IUPAC name is 1-[6-[4-[[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(trifluoromethyl)quinolin-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-dimethylphosphoryl-2-(trifluoromethyl)quinolin-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: 178129565
• Molecular Formula: C49H52BrF4N14O4P
• Molecular Weight: 1087.92 g/mol
• Exact Mass: 1086.32
• IUPAC Name: 1-[6-[4-[[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(trifluoromethyl)quinolin-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(Nc2ccc3nc(C(F)(F)F)ccc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C49H52BrF4N14O4P/c1-63-27-29(24-56-63)31-21-37(59-47-55-25-33(50)45(61-47)58-36-8-7-35-30(44(36)73(4,5)71)6-9-42(57-35)49(52,53)54)41(72-3)23-39(31)66-13-10-28(11-14-66)26-65-16-18-67(19-17-65)40-22-38-32(20-34(40)51)46(62-64(38)2)68-15-12-43(69)60-48(68)70/h6-9,20-25,27-28H,10-19,26H2,1-5H3,(H,60,69,70)(H2,55,58,59,61)
• InChIKey: AARCMAIOXBJMJT-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 183.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.92
LogP ≤ 5	8.46
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-dimethylphosphoryl-2-(trifluoromethyl)quinolin-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-dimethylphosphoryl-2-(trifluoromethyl)quinolin-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 178129565) is 1-[6-[4-[[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(trifluoromethyl)quinolin-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-dimethylphosphoryl-2-(trifluoromethyl)quinolin-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-dimethylphosphoryl-2-(trifluoromethyl)quinolin-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(Nc2ccc3nc(C(F)(F)F)ccc3c2P(C)(C)=O)n1.

What is the InChIKey of 1-[6-[4-[[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(trifluoromethyl)quinolin-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 AARCMAIOXBJMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52BrF4N14O4P/c1-63-27-29(24-56-63)31-21-37(59-47-55-25-33(50)45(61-47)58-36-8-7-35-30(44(36)73(4,5)71)6-9-42(57-35)49(52,53)54)41(72-3)23-39(31)66-13-10-28(11-14-66)26-65-16-18-67(19-17-65)40-22-38-32(20-34(40)51)46(62-64(38)2)68-15-12-43(69)60-48(68)70/h6-9,20-25,27-28H,10-19,26H2,1-5H3,(H,60,69,70)(H2,55,58,59,61).

What are the key properties of 1-[6-[4-[[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(trifluoromethyl)quinolin-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-dimethylphosphoryl-2-(trifluoromethyl)quinolin-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 1087.92 g/mol, XLogP of 8.46, 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-2-(trifluoromethyl)quinolin-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 178129565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).