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]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid

C57H63ClF3N14O8P — CID 175549378

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]piperazin-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(N3CCN(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/C55H62ClN14O6P.C2HF3O2/c1-65-32-33(30-60-65)38-26-43(62-54-59-31-40(56)50(64-54)61-42-8-7-41-48(58-16-15-57-41)49(42)77(3,4)75)46(76-2)27-45(38)69-17-11-34(12-18-69)67-21-23-68(24-22-67)36-28-55(29-36)13-19-66(20-14-55)35-5-6-37-39(25-35)53(74)70(52(37)73)44-9-10-47(71)63-51(44)72;3-2(4,5)1(6)7/h5-8,15-16,25-27,30-32,34,36,44H,9-14,17-24,28-29H2,1-4H3,(H,63,71,72)(H2,59,61,62,64);(H,6,7)
InChIKeyBGMPLBXWMSIAJP-UHFFFAOYSA-N
MW1195.64 g/mol
LogP7.29
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]piperazin-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]piperazin-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 175549378) has the molecular formula C57H63ClF3N14O8P and a molecular weight of 1195.64 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]piperazin-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]piperazin-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 CID175549378
Molecular FormulaC57H63ClF3N14O8P
Molecular Weight1195.64 g/mol
Exact Mass1194.43
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]piperazin-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(N3CCN(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/C55H62ClN14O6P.C2HF3O2/c1-65-32-33(30-60-65)38-26-43(62-54-59-31-40(56)50(64-54)61-42-8-7-41-48(58-16-15-57-41)49(42)77(3,4)75)46(76-2)27-45(38)69-17-11-34(12-18-69)67-21-23-68(24-22-67)36-28-55(29-36)13-19-66(20-14-55)35-5-6-37-39(25-35)53(74)70(52(37)73)44-9-10-47(71)63-51(44)72;3-2(4,5)1(6)7/h5-8,15-16,25-27,30-32,34,36,44H,9-14,17-24,28-29H2,1-4H3,(H,63,71,72)(H2,59,61,62,64);(H,6,7)
InChIKeyBGMPLBXWMSIAJP-UHFFFAOYSA-N
XLogP7.29
TPSA253.55 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001195.64
LogP ≤ 57.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

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]piperazin-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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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]piperazin-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]piperazin-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 175549378) 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]piperazin-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]piperazin-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]piperazin-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(N3CCN(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]piperazin-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 BGMPLBXWMSIAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H62ClN14O6P.C2HF3O2/c1-65-32-33(30-60-65)38-26-43(62-54-59-31-40(56)50(64-54)61-42-8-7-41-48(58-16-15-57-41)49(42)77(3,4)75)46(76-2)27-45(38)69-17-11-34(12-18-69)67-21-23-68(24-22-67)36-28-55(29-36)13-19-66(20-14-55)35-5-6-37-39(25-35)53(74)70(52(37)73)44-9-10-47(71)63-51(44)72;3-2(4,5)1(6)7/h5-8,15-16,25-27,30-32,34,36,44H,9-14,17-24,28-29H2,1-4H3,(H,63,71,72)(H2,59,61,62,64);(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]piperazin-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]piperazin-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 1195.64 g/mol, XLogP of 7.29, 12 rotatable bonds, 4 hydrogen bond donors, and 19 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]piperazin-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 175549378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).