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

C53H61BrFN14O6P — CID 165124571

IUPAC5-[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
SMILESCOc1cc(N2CCN(C3CC4(CCN(C5CN(c6cc7c(cc6F)C(=O)N(C6CCC(O)NC6O)C7=O)C5)CC4)C3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
InChIInChI=1S/C53H61BrFN14O6P/c1-64-27-30(25-59-64)33-20-40(61-52-58-26-36(54)48(63-52)60-39-6-5-38-46(57-12-11-56-38)47(39)76(3,4)74)44(75-2)22-42(33)67-17-15-66(16-18-67)31-23-53(24-31)9-13-65(14-10-53)32-28-68(29-32)43-21-35-34(19-37(43)55)50(72)69(51(35)73)41-7-8-45(70)62-49(41)71/h5-6,11-12,19-22,25-27,31-32,41,45,49,62,70-71H,7-10,13-18,23-24,28-29H2,1-4H3,(H2,58,60,61,63)
InChIKeyALSZAHSUEQTBCD-UHFFFAOYSA-N
MW1120.04 g/mol
LogP5.71
Rot. Bonds12

About 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

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 (PubChem CID 165124571) has the molecular formula C53H61BrFN14O6P and a molecular weight of 1120.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID165124571
Molecular FormulaC53H61BrFN14O6P
Molecular Weight1120.04 g/mol
Exact Mass1118.38
IUPAC Name5-[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
SMILESCOc1cc(N2CCN(C3CC4(CCN(C5CN(c6cc7c(cc6F)C(=O)N(C6CCC(O)NC6O)C7=O)C5)CC4)C3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
InChIInChI=1S/C53H61BrFN14O6P/c1-64-27-30(25-59-64)33-20-40(61-52-58-26-36(54)48(63-52)60-39-6-5-38-46(57-12-11-56-38)47(39)76(3,4)74)44(75-2)22-42(33)67-17-15-66(16-18-67)31-23-53(24-31)9-13-65(14-10-53)32-28-68(29-32)43-21-35-34(19-37(43)55)50(72)69(51(35)73)41-7-8-45(70)62-49(41)71/h5-6,11-12,19-22,25-27,31-32,41,45,49,62,70-71H,7-10,13-18,23-24,28-29H2,1-4H3,(H2,58,60,61,63)
InChIKeyALSZAHSUEQTBCD-UHFFFAOYSA-N
XLogP5.71
TPSA222.57 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001120.04
LogP ≤ 55.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N2CCN(C3CC4(CCN(C5CN(c6cc7c(cc6F)C(=O)N(C6CCC(O)NC6O)C7=O)C5)CC4)C3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1.
What is the InChIKey of 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?
The InChIKey is ALSZAHSUEQTBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H61BrFN14O6P/c1-64-27-30(25-59-64)33-20-40(61-52-58-26-36(54)48(63-52)60-39-6-5-38-46(57-12-11-56-38)47(39)76(3,4)74)44(75-2)22-42(33)67-17-15-66(16-18-67)31-23-53(24-31)9-13-65(14-10-53)32-28-68(29-32)43-21-35-34(19-37(43)55)50(72)69(51(35)73)41-7-8-45(70)62-49(41)71/h5-6,11-12,19-22,25-27,31-32,41,45,49,62,70-71H,7-10,13-18,23-24,28-29H2,1-4H3,(H2,58,60,61,63).
What are the key properties of 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?
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 has a molecular weight of 1120.04 g/mol, XLogP of 5.71, 12 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165124571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).