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

C84H90F6N21O13P — CID 87526953

IUPACtris[[(2S)-1-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl] phosphate
SMILESCOc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ncnc2cc1OCCCN1CCC[C@H]1COP(=O)(OC[C@@H]1CCCN1CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)c2cc1OC)OC[C@@H]1CCCN1CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)c2cc1OC
InChIInChI=1S/C84H90F6N21O13P/c1-116-70-31-58-67(91-49-94-82(58)100-52-37-97-109(40-52)43-76(112)103-64-19-4-16-61(85)79(64)88)34-73(70)119-28-10-25-106-22-7-13-55(106)46-122-125(115,123-47-56-14-8-23-107(56)26-11-29-120-74-35-68-59(32-71(74)117-2)83(95-50-92-68)101-53-38-98-110(41-53)44-77(113)104-65-20-5-17-62(86)80(65)89)124-48-57-15-9-24-108(57)27-12-30-121-75-36-69-60(33-72(75)118-3)84(96-51-93-69)102-54-39-99-111(42-54)45-78(114)105-66-21-6-18-63(87)81(66)90/h4-6,16-21,31-42,49-51,55-57H,7-15,22-30,43-48H2,1-3H3,(H,103,112)(H,104,113)(H,105,114)(H,91,94,100)(H,92,95,101)(H,93,96,102)/t55-,56-,57-/m0/s1
InChIKeyJGFWLVFWTFJAEK-BSNUEQINSA-N
MW1746.74 g/mol
LogP13.37
Rot. Bonds42

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

tris[[(2S)-1-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl] phosphate (PubChem CID 87526953) has the molecular formula C84H90F6N21O13P and a molecular weight of 1746.74 g/mol. Its IUPAC name is tris[[(2S)-1-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl] phosphate.

Molecular Properties

Compound Nametris[[(2S)-1-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl] phosphate
PubChem CID87526953
Molecular FormulaC84H90F6N21O13P
Molecular Weight1746.74 g/mol
Exact Mass1745.67
IUPAC Nametris[[(2S)-1-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl] phosphate
SMILESCOc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ncnc2cc1OCCCN1CCC[C@H]1COP(=O)(OC[C@@H]1CCCN1CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)c2cc1OC)OC[C@@H]1CCCN1CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)c2cc1OC
InChIInChI=1S/C84H90F6N21O13P/c1-116-70-31-58-67(91-49-94-82(58)100-52-37-97-109(40-52)43-76(112)103-64-19-4-16-61(85)79(64)88)34-73(70)119-28-10-25-106-22-7-13-55(106)46-122-125(115,123-47-56-14-8-23-107(56)26-11-29-120-74-35-68-59(32-71(74)117-2)83(95-50-92-68)101-53-38-98-110(41-53)44-77(113)104-65-20-5-17-62(86)80(65)89)124-48-57-15-9-24-108(57)27-12-30-121-75-36-69-60(33-72(75)118-3)84(96-51-93-69)102-54-39-99-111(42-54)45-78(114)105-66-21-6-18-63(87)81(66)90/h4-6,16-21,31-42,49-51,55-57H,7-15,22-30,43-48H2,1-3H3,(H,103,112)(H,104,113)(H,105,114)(H,91,94,100)(H,92,95,101)(H,93,96,102)/t55-,56-,57-/m0/s1
InChIKeyJGFWLVFWTFJAEK-BSNUEQINSA-N
XLogP13.37
TPSA364.05 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds42
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001746.74
LogP ≤ 513.37
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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Frequently Asked Questions

What is the IUPAC name of tris[[(2S)-1-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl] phosphate?
The IUPAC name of tris[[(2S)-1-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl] phosphate (CID 87526953) is tris[[(2S)-1-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl] phosphate.
What is the SMILES notation for tris[[(2S)-1-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl] phosphate?
The canonical SMILES for tris[[(2S)-1-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl] phosphate is COc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ncnc2cc1OCCCN1CCC[C@H]1COP(=O)(OC[C@@H]1CCCN1CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)c2cc1OC)OC[C@@H]1CCCN1CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)c2cc1OC.
What is the InChIKey of tris[[(2S)-1-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl] phosphate?
The InChIKey is JGFWLVFWTFJAEK-BSNUEQINSA-N. The full InChI is InChI=1S/C84H90F6N21O13P/c1-116-70-31-58-67(91-49-94-82(58)100-52-37-97-109(40-52)43-76(112)103-64-19-4-16-61(85)79(64)88)34-73(70)119-28-10-25-106-22-7-13-55(106)46-122-125(115,123-47-56-14-8-23-107(56)26-11-29-120-74-35-68-59(32-71(74)117-2)83(95-50-92-68)101-53-38-98-110(41-53)44-77(113)104-65-20-5-17-62(86)80(65)89)124-48-57-15-9-24-108(57)27-12-30-121-75-36-69-60(33-72(75)118-3)84(96-51-93-69)102-54-39-99-111(42-54)45-78(114)105-66-21-6-18-63(87)81(66)90/h4-6,16-21,31-42,49-51,55-57H,7-15,22-30,43-48H2,1-3H3,(H,103,112)(H,104,113)(H,105,114)(H,91,94,100)(H,92,95,101)(H,93,96,102)/t55-,56-,57-/m0/s1.
What are the key properties of tris[[(2S)-1-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl] phosphate?
tris[[(2S)-1-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl] phosphate has a molecular weight of 1746.74 g/mol, XLogP of 13.37, 42 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tris[[(2S)-1-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl] phosphate is sourced from PubChem (CID 87526953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).