tris[2-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-propylamino]ethyl] phosphate

C84H96F6N21O13P — CID 87928861

IUPACtris[2-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-propylamino]ethyl] phosphate
SMILESCCCN(CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)c2cc1OC)CCOP(=O)(OCCN(CCC)CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)c2cc1OC)OCCN(CCC)CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)c2cc1OC
InChIInChI=1S/C84H96F6N21O13P/c1-7-22-106(25-13-31-119-73-40-67-58(37-70(73)116-4)82(94-52-91-67)100-55-43-97-109(46-55)49-76(112)103-64-19-10-16-61(85)79(64)88)28-34-122-125(115,123-35-29-107(23-8-2)26-14-32-120-74-41-68-59(38-71(74)117-5)83(95-53-92-68)101-56-44-98-110(47-56)50-77(113)104-65-20-11-17-62(86)80(65)89)124-36-30-108(24-9-3)27-15-33-121-75-42-69-60(39-72(75)118-6)84(96-54-93-69)102-57-45-99-111(48-57)51-78(114)105-66-21-12-18-63(87)81(66)90/h10-12,16-21,37-48,52-54H,7-9,13-15,22-36,49-51H2,1-6H3,(H,103,112)(H,104,113)(H,105,114)(H,91,94,100)(H,92,95,101)(H,93,96,102)
InChIKeyIBSNYBSUNOVTPH-UHFFFAOYSA-N
MW1752.79 g/mol
LogP14.11
Rot. Bonds51

About tris[2-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-propylamino]ethyl] phosphate

tris[2-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-propylamino]ethyl] phosphate (PubChem CID 87928861) has the molecular formula C84H96F6N21O13P and a molecular weight of 1752.79 g/mol. Its IUPAC name is tris[2-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-propylamino]ethyl] phosphate.

Molecular Properties

Compound Nametris[2-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-propylamino]ethyl] phosphate
PubChem CID87928861
Molecular FormulaC84H96F6N21O13P
Molecular Weight1752.79 g/mol
Exact Mass1751.71
IUPAC Nametris[2-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-propylamino]ethyl] phosphate
SMILESCCCN(CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)c2cc1OC)CCOP(=O)(OCCN(CCC)CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)c2cc1OC)OCCN(CCC)CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)c2cc1OC
InChIInChI=1S/C84H96F6N21O13P/c1-7-22-106(25-13-31-119-73-40-67-58(37-70(73)116-4)82(94-52-91-67)100-55-43-97-109(46-55)49-76(112)103-64-19-10-16-61(85)79(64)88)28-34-122-125(115,123-35-29-107(23-8-2)26-14-32-120-74-41-68-59(38-71(74)117-5)83(95-53-92-68)101-56-44-98-110(47-56)50-77(113)104-65-20-11-17-62(86)80(65)89)124-36-30-108(24-9-3)27-15-33-121-75-42-69-60(39-72(75)118-6)84(96-54-93-69)102-57-45-99-111(48-57)51-78(114)105-66-21-12-18-63(87)81(66)90/h10-12,16-21,37-48,52-54H,7-9,13-15,22-36,49-51H2,1-6H3,(H,103,112)(H,104,113)(H,105,114)(H,91,94,100)(H,92,95,101)(H,93,96,102)
InChIKeyIBSNYBSUNOVTPH-UHFFFAOYSA-N
XLogP14.11
TPSA364.05 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds51
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001752.79
LogP ≤ 514.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-difluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 87328681
N-(2,3-difluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 67261689
N-(2,3-difluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(prop-2-ynyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 87329094
N-(2,3-difluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(2-methylpropyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 67261873
2-[4-[[7-(2-bromoethoxy)-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(2,3-difluorophenyl)acetamide;2-[4-[[7-(2-chloroethoxy)-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]-N-(2,3-difluorophenyl)acetamide
CID 87526474
N-(2,3-difluorophenyl)-2-[4-[[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 67261491
N-(2,3-difluorophenyl)-2-[4-[[7-[2-[ethynyl(oxan-4-yl)amino]ethoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 69324751
N-(2,3-difluorophenyl)-2-[4-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 67260781
N-(3-fluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(2-methylpropyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 11353566
N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(2-methylpropyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 11444021
N-(2,3-difluorophenyl)-2-[4-[[7-[3-(prop-2-ynylamino)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 87783685
N-(2,3-difluorophenyl)-2-[4-[[7-[3-(1,2-dihydroxypropylamino)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 91592583

Frequently Asked Questions

What is the IUPAC name of tris[2-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-propylamino]ethyl] phosphate?
The IUPAC name of tris[2-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-propylamino]ethyl] phosphate (CID 87928861) is tris[2-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-propylamino]ethyl] phosphate.
What is the SMILES notation for tris[2-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-propylamino]ethyl] phosphate?
The canonical SMILES for tris[2-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-propylamino]ethyl] phosphate is CCCN(CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)c2cc1OC)CCOP(=O)(OCCN(CCC)CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)c2cc1OC)OCCN(CCC)CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)c2cc1OC.
What is the InChIKey of tris[2-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-propylamino]ethyl] phosphate?
The InChIKey is IBSNYBSUNOVTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H96F6N21O13P/c1-7-22-106(25-13-31-119-73-40-67-58(37-70(73)116-4)82(94-52-91-67)100-55-43-97-109(46-55)49-76(112)103-64-19-10-16-61(85)79(64)88)28-34-122-125(115,123-35-29-107(23-8-2)26-14-32-120-74-41-68-59(38-71(74)117-5)83(95-53-92-68)101-56-44-98-110(47-56)50-77(113)104-65-20-11-17-62(86)80(65)89)124-36-30-108(24-9-3)27-15-33-121-75-42-69-60(39-72(75)118-6)84(96-54-93-69)102-57-45-99-111(48-57)51-78(114)105-66-21-12-18-63(87)81(66)90/h10-12,16-21,37-48,52-54H,7-9,13-15,22-36,49-51H2,1-6H3,(H,103,112)(H,104,113)(H,105,114)(H,91,94,100)(H,92,95,101)(H,93,96,102).
What are the key properties of tris[2-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-propylamino]ethyl] phosphate?
tris[2-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-propylamino]ethyl] phosphate has a molecular weight of 1752.79 g/mol, XLogP of 14.11, 51 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-propylamino]ethyl] phosphate is sourced from PubChem (CID 87928861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).