tris[2-[3-[4-[[5-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl] phosphate

C81H87F6N18O13PS3 — CID 87997722

IUPACtris[2-[3-[4-[[5-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl] phosphate
SMILESCCN(CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cc(F)ccc4F)s3)c2cc1OC)CCOP(=O)(OCCN(CC)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cc(F)ccc4F)s3)c2cc1OC)OCCN(CC)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cc(F)ccc4F)s3)c2cc1OC
InChIInChI=1S/C81H87F6N18O13PS3/c1-7-103(19-10-25-113-70-40-61-55(37-67(70)110-4)76(94-46-91-61)100-79-88-43-52(120-79)34-73(106)97-64-31-49(82)13-16-58(64)85)22-28-116-119(109,117-29-23-104(8-2)20-11-26-114-71-41-62-56(38-68(71)111-5)77(95-47-92-62)101-80-89-44-53(121-80)35-74(107)98-65-32-50(83)14-17-59(65)86)118-30-24-105(9-3)21-12-27-115-72-42-63-57(39-69(72)112-6)78(96-48-93-63)102-81-90-45-54(122-81)36-75(108)99-66-33-51(84)15-18-60(66)87/h13-18,31-33,37-48H,7-12,19-30,34-36H2,1-6H3,(H,97,106)(H,98,107)(H,99,108)(H,88,91,94,100)(H,89,92,95,101)(H,90,93,96,102)
InChIKeyXBSYDOTYOJCMBM-UHFFFAOYSA-N
MW1761.86 g/mol
LogP15.35
Rot. Bonds48

About tris[2-[3-[4-[[5-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl] phosphate

tris[2-[3-[4-[[5-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl] phosphate (PubChem CID 87997722) has the molecular formula C81H87F6N18O13PS3 and a molecular weight of 1761.86 g/mol. Its IUPAC name is tris[2-[3-[4-[[5-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl] phosphate.

Molecular Properties

Compound Nametris[2-[3-[4-[[5-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl] phosphate
PubChem CID87997722
Molecular FormulaC81H87F6N18O13PS3
Molecular Weight1761.86 g/mol
Exact Mass1760.55
IUPAC Nametris[2-[3-[4-[[5-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl] phosphate
SMILESCCN(CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cc(F)ccc4F)s3)c2cc1OC)CCOP(=O)(OCCN(CC)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cc(F)ccc4F)s3)c2cc1OC)OCCN(CC)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cc(F)ccc4F)s3)c2cc1OC
InChIInChI=1S/C81H87F6N18O13PS3/c1-7-103(19-10-25-113-70-40-61-55(37-67(70)110-4)76(94-46-91-61)100-79-88-43-52(120-79)34-73(106)97-64-31-49(82)13-16-58(64)85)22-28-116-119(109,117-29-23-104(8-2)20-11-26-114-71-41-62-56(38-68(71)111-5)77(95-47-92-62)101-80-89-44-53(121-80)35-74(107)98-65-32-50(83)14-17-59(65)86)118-30-24-105(9-3)21-12-27-115-72-42-63-57(39-69(72)112-6)78(96-48-93-63)102-81-90-45-54(122-81)36-75(108)99-66-33-51(84)15-18-60(66)87/h13-18,31-33,37-48H,7-12,19-30,34-36H2,1-6H3,(H,97,106)(H,98,107)(H,99,108)(H,88,91,94,100)(H,89,92,95,101)(H,90,93,96,102)
InChIKeyXBSYDOTYOJCMBM-UHFFFAOYSA-N
XLogP15.35
TPSA349.26 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds48
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001761.86
LogP ≤ 515.35
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[2-[3-[4-[[5-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl] phosphate?
The IUPAC name of tris[2-[3-[4-[[5-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl] phosphate (CID 87997722) is tris[2-[3-[4-[[5-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl] phosphate.
What is the SMILES notation for tris[2-[3-[4-[[5-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl] phosphate?
The canonical SMILES for tris[2-[3-[4-[[5-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl] phosphate is CCN(CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cc(F)ccc4F)s3)c2cc1OC)CCOP(=O)(OCCN(CC)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cc(F)ccc4F)s3)c2cc1OC)OCCN(CC)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cc(F)ccc4F)s3)c2cc1OC.
What is the InChIKey of tris[2-[3-[4-[[5-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl] phosphate?
The InChIKey is XBSYDOTYOJCMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H87F6N18O13PS3/c1-7-103(19-10-25-113-70-40-61-55(37-67(70)110-4)76(94-46-91-61)100-79-88-43-52(120-79)34-73(106)97-64-31-49(82)13-16-58(64)85)22-28-116-119(109,117-29-23-104(8-2)20-11-26-114-71-41-62-56(38-68(71)111-5)77(95-47-92-62)101-80-89-44-53(121-80)35-74(107)98-65-32-50(83)14-17-59(65)86)118-30-24-105(9-3)21-12-27-115-72-42-63-57(39-69(72)112-6)78(96-48-93-63)102-81-90-45-54(122-81)36-75(108)99-66-33-51(84)15-18-60(66)87/h13-18,31-33,37-48H,7-12,19-30,34-36H2,1-6H3,(H,97,106)(H,98,107)(H,99,108)(H,88,91,94,100)(H,89,92,95,101)(H,90,93,96,102).
What are the key properties of tris[2-[3-[4-[[5-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl] phosphate?
tris[2-[3-[4-[[5-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl] phosphate has a molecular weight of 1761.86 g/mol, XLogP of 15.35, 48 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-[3-[4-[[5-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl] phosphate is sourced from PubChem (CID 87997722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).