5-[2-[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid

C58H64ClF3N13O8P — CID 175549324

IUPAC5-[2-[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CCC(C3CCN(C4CC5(CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C4)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C56H63ClN13O6P.C2HF3O2/c1-66-32-35(30-61-66)39-26-44(63-55-60-31-41(57)51(65-55)62-43-8-7-42-49(59-18-17-58-42)50(43)77(3,4)75)47(76-2)27-46(39)69-21-13-34(14-22-69)33-11-19-67(20-12-33)37-28-56(29-37)15-23-68(24-16-56)36-5-6-38-40(25-36)54(74)70(53(38)73)45-9-10-48(71)64-52(45)72;3-2(4,5)1(6)7/h5-8,17-18,25-27,30-34,37,45H,9-16,19-24,28-29H2,1-4H3,(H,64,71,72)(H2,60,62,63,65);(H,6,7)
InChIKeyPOJSVYMIULFMHK-UHFFFAOYSA-N
MW1194.65 g/mol
LogP8.63
Rot. Bonds12

About 5-[2-[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid

5-[2-[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid (PubChem CID 175549324) has the molecular formula C58H64ClF3N13O8P and a molecular weight of 1194.65 g/mol. Its IUPAC name is 5-[2-[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[2-[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
PubChem CID175549324
Molecular FormulaC58H64ClF3N13O8P
Molecular Weight1194.65 g/mol
Exact Mass1193.44
IUPAC Name5-[2-[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CCC(C3CCN(C4CC5(CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C4)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C56H63ClN13O6P.C2HF3O2/c1-66-32-35(30-61-66)39-26-44(63-55-60-31-41(57)51(65-55)62-43-8-7-42-49(59-18-17-58-42)50(43)77(3,4)75)47(76-2)27-46(39)69-21-13-34(14-22-69)33-11-19-67(20-12-33)37-28-56(29-37)15-23-68(24-16-56)36-5-6-38-40(25-36)54(74)70(53(38)73)45-9-10-48(71)64-52(45)72;3-2(4,5)1(6)7/h5-8,17-18,25-27,30-34,37,45H,9-16,19-24,28-29H2,1-4H3,(H,64,71,72)(H2,60,62,63,65);(H,6,7)
InChIKeyPOJSVYMIULFMHK-UHFFFAOYSA-N
XLogP8.63
TPSA250.31 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001194.65
LogP ≤ 58.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 5-[2-[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

US20240423977, Example I-46
CID 175664390
US20240423977, Example I-50
CID 175664394
US20240423977, Example I-55
CID 175664399
4-[3-[2-[3-[4-[[5-Bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethoxy]prop-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)-6-(trifluoromethoxy)isoindole-1,3-dione
CID 156135084
4-N-(1-adamantyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(1-benzylindazol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-methoxybenzoic acid;5-chloro-4-N-(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 159650519
3-[7-[7-[3-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]hept-1-ynyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 163296755
3-[7-[3-[2-[3-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethoxy]prop-1-ynyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 163296801
3-[5-[4-[2-[4-[1-[4-[[4-[(5-Dimethylphosphoryl-2-ethyl-1-oxophthalazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-ethyl-7-fluoro-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 163661134
N-[2-[4-[[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164567629
5-[3-[2-[4-[4-[[5-Bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]azetidin-1-yl]-2-(2,6-dihydroxypiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 165124571
5-[4-[2-[4-[4-[[5-Bromo-4-(2-dimethylphosphoryl-4-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 165124596
5-[4-[2-[4-[4-[[5-Bromo-4-(2-dimethylphosphoryl-4-fluoroanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 165124619

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[2-[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid (CID 175549324) is 5-[2-[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[2-[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[2-[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid is COc1cc(N2CCC(C3CCN(C4CC5(CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C4)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[2-[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid?
The InChIKey is POJSVYMIULFMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H63ClN13O6P.C2HF3O2/c1-66-32-35(30-61-66)39-26-44(63-55-60-31-41(57)51(65-55)62-43-8-7-42-49(59-18-17-58-42)50(43)77(3,4)75)47(76-2)27-46(39)69-21-13-34(14-22-69)33-11-19-67(20-12-33)37-28-56(29-37)15-23-68(24-16-56)36-5-6-38-40(25-36)54(74)70(53(38)73)45-9-10-48(71)64-52(45)72;3-2(4,5)1(6)7/h5-8,17-18,25-27,30-34,37,45H,9-16,19-24,28-29H2,1-4H3,(H,64,71,72)(H2,60,62,63,65);(H,6,7).
What are the key properties of 5-[2-[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid?
5-[2-[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid has a molecular weight of 1194.65 g/mol, XLogP of 8.63, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175549324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).