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

C84H93F3N21O13P — CID 87526355

IUPACtris[[(2S)-1-[3-[4-[[1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl] phosphate
SMILESCOc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2cc1OCCCN1CCC[C@H]1COP(=O)(OC[C@@H]1CCCN1CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)c2cc1OC)OC[C@@H]1CCCN1CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)c2cc1OC
InChIInChI=1S/C84H93F3N21O13P/c1-113-73-34-67-70(88-52-91-82(67)100-61-40-94-106(43-61)46-79(109)97-58-16-4-13-55(85)31-58)37-76(73)116-28-10-25-103-22-7-19-64(103)49-119-122(112,120-50-65-20-8-23-104(65)26-11-29-117-77-38-71-68(35-74(77)114-2)83(92-53-89-71)101-62-41-95-107(44-62)47-80(110)98-59-17-5-14-56(86)32-59)121-51-66-21-9-24-105(66)27-12-30-118-78-39-72-69(36-75(78)115-3)84(93-54-90-72)102-63-42-96-108(45-63)48-81(111)99-60-18-6-15-57(87)33-60/h4-6,13-18,31-45,52-54,64-66H,7-12,19-30,46-51H2,1-3H3,(H,97,109)(H,98,110)(H,99,111)(H,88,91,100)(H,89,92,101)(H,90,93,102)/t64-,65-,66-/m0/s1
InChIKeyHESRLHDABJBGBY-MHKGRQNNSA-N
MW1692.77 g/mol
LogP12.95
Rot. Bonds42

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

tris[[(2S)-1-[3-[4-[[1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl] phosphate (PubChem CID 87526355) has the molecular formula C84H93F3N21O13P and a molecular weight of 1692.77 g/mol. Its IUPAC name is tris[[(2S)-1-[3-[4-[[1-[2-(3-fluoroanilino)-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-(3-fluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl] phosphate
PubChem CID87526355
Molecular FormulaC84H93F3N21O13P
Molecular Weight1692.77 g/mol
Exact Mass1691.70
IUPAC Nametris[[(2S)-1-[3-[4-[[1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl] phosphate
SMILESCOc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2cc1OCCCN1CCC[C@H]1COP(=O)(OC[C@@H]1CCCN1CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)c2cc1OC)OC[C@@H]1CCCN1CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)c2cc1OC
InChIInChI=1S/C84H93F3N21O13P/c1-113-73-34-67-70(88-52-91-82(67)100-61-40-94-106(43-61)46-79(109)97-58-16-4-13-55(85)31-58)37-76(73)116-28-10-25-103-22-7-19-64(103)49-119-122(112,120-50-65-20-8-23-104(65)26-11-29-117-77-38-71-68(35-74(77)114-2)83(92-53-89-71)101-62-41-95-107(44-62)47-80(110)98-59-17-5-14-56(86)32-59)121-51-66-21-9-24-105(66)27-12-30-118-78-39-72-69(36-75(78)115-3)84(93-54-90-72)102-63-42-96-108(45-63)48-81(111)99-60-18-6-15-57(87)33-60/h4-6,13-18,31-45,52-54,64-66H,7-12,19-30,46-51H2,1-3H3,(H,97,109)(H,98,110)(H,99,111)(H,88,91,100)(H,89,92,101)(H,90,93,102)/t64-,65-,66-/m0/s1
InChIKeyHESRLHDABJBGBY-MHKGRQNNSA-N
XLogP12.95
TPSA364.05 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds42
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001692.77
LogP ≤ 512.95
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-(3-fluoroanilino)-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-(3-fluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl] phosphate (CID 87526355) is tris[[(2S)-1-[3-[4-[[1-[2-(3-fluoroanilino)-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-(3-fluoroanilino)-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-(3-fluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl] phosphate is COc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2cc1OCCCN1CCC[C@H]1COP(=O)(OC[C@@H]1CCCN1CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)c2cc1OC)OC[C@@H]1CCCN1CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)c2cc1OC.
What is the InChIKey of tris[[(2S)-1-[3-[4-[[1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl] phosphate?
The InChIKey is HESRLHDABJBGBY-MHKGRQNNSA-N. The full InChI is InChI=1S/C84H93F3N21O13P/c1-113-73-34-67-70(88-52-91-82(67)100-61-40-94-106(43-61)46-79(109)97-58-16-4-13-55(85)31-58)37-76(73)116-28-10-25-103-22-7-19-64(103)49-119-122(112,120-50-65-20-8-23-104(65)26-11-29-117-77-38-71-68(35-74(77)114-2)83(92-53-89-71)101-62-41-95-107(44-62)47-80(110)98-59-17-5-14-56(86)32-59)121-51-66-21-9-24-105(66)27-12-30-118-78-39-72-69(36-75(78)115-3)84(93-54-90-72)102-63-42-96-108(45-63)48-81(111)99-60-18-6-15-57(87)33-60/h4-6,13-18,31-45,52-54,64-66H,7-12,19-30,46-51H2,1-3H3,(H,97,109)(H,98,110)(H,99,111)(H,88,91,100)(H,89,92,101)(H,90,93,102)/t64-,65-,66-/m0/s1.
What are the key properties of tris[[(2S)-1-[3-[4-[[1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl] phosphate?
tris[[(2S)-1-[3-[4-[[1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl] phosphate has a molecular weight of 1692.77 g/mol, XLogP of 12.95, 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-(3-fluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl] phosphate is sourced from PubChem (CID 87526355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).