3-[4-[1-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3,5-difluoroanilino]piperidine-2,6-dione

C49H53BrF2N11O5P — CID 169228174

About 3-[4-[1-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3,5-difluoroanilino]piperidine-2,6-dione

3-[4-[1-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3,5-difluoroanilino]piperidine-2,6-dione (PubChem CID 169228174) has the molecular formula C49H53BrF2N11O5P and a molecular weight of 1024.91 g/mol. Its IUPAC name is 3-[4-[1-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3,5-difluoroanilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3,5-difluoroanilino]piperidine-2,6-dione
• PubChem CID: 169228174
• Molecular Formula: C49H53BrF2N11O5P
• Molecular Weight: 1024.91 g/mol
• Exact Mass: 1023.31
• IUPAC Name: 3-[4-[1-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3,5-difluoroanilino]piperidine-2,6-dione
• SMILES: COc1cc(N2CCN(C(=O)CN3CCC(c4c(F)cc(NC5CCC(=O)NC5=O)cc4F)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3ccccc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C49H53BrF2N11O5P/c1-60-27-31(25-54-60)34-23-40(57-49-53-26-35(50)47(59-49)56-38-10-9-29-7-5-6-8-33(29)46(38)69(3,4)67)42(68-2)24-41(34)62-17-19-63(20-18-62)44(65)28-61-15-13-30(14-16-61)45-36(51)21-32(22-37(45)52)55-39-11-12-43(64)58-48(39)66/h5-10,21-27,30,39,55H,11-20,28H2,1-4H3,(H,58,64,66)(H2,53,56,57,59)
• InChIKey: FOLCFCYLXJJIJI-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 178.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.91
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3,5-difluoroanilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3,5-difluoroanilino]piperidine-2,6-dione (CID 169228174) is 3-[4-[1-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3,5-difluoroanilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[1-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3,5-difluoroanilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[1-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3,5-difluoroanilino]piperidine-2,6-dione is COc1cc(N2CCN(C(=O)CN3CCC(c4c(F)cc(NC5CCC(=O)NC5=O)cc4F)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3ccccc3c2P(C)(C)=O)n1.

What is the InChIKey of 3-[4-[1-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3,5-difluoroanilino]piperidine-2,6-dione?

The InChIKey is FOLCFCYLXJJIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H53BrF2N11O5P/c1-60-27-31(25-54-60)34-23-40(57-49-53-26-35(50)47(59-49)56-38-10-9-29-7-5-6-8-33(29)46(38)69(3,4)67)42(68-2)24-41(34)62-17-19-63(20-18-62)44(65)28-61-15-13-30(14-16-61)45-36(51)21-32(22-37(45)52)55-39-11-12-43(64)58-48(39)66/h5-10,21-27,30,39,55H,11-20,28H2,1-4H3,(H,58,64,66)(H2,53,56,57,59).

What are the key properties of 3-[4-[1-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3,5-difluoroanilino]piperidine-2,6-dione?

3-[4-[1-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3,5-difluoroanilino]piperidine-2,6-dione has a molecular weight of 1024.91 g/mol, XLogP of 7.56, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[2-[4-[4-[[5-bromo-4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-3,5-difluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 169228174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).