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

C81H87F6N18O13PS3 — CID 87997452

IUPACtris[2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl] phosphate
SMILESCCN(CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4F)s3)c2cc1OC)CCOP(=O)(OCCN(CC)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4F)s3)c2cc1OC)OCCN(CC)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4F)s3)c2cc1OC
InChIInChI=1S/C81H87F6N18O13PS3/c1-7-103(22-13-28-113-67-40-61-52(37-64(67)110-4)76(94-46-91-61)100-79-88-43-49(120-79)34-70(106)97-58-19-10-16-55(82)73(58)85)25-31-116-119(109,117-32-26-104(8-2)23-14-29-114-68-41-62-53(38-65(68)111-5)77(95-47-92-62)101-80-89-44-50(121-80)35-71(107)98-59-20-11-17-56(83)74(59)86)118-33-27-105(9-3)24-15-30-115-69-42-63-54(39-66(69)112-6)78(96-48-93-63)102-81-90-45-51(122-81)36-72(108)99-60-21-12-18-57(84)75(60)87/h10-12,16-21,37-48H,7-9,13-15,22-36H2,1-6H3,(H,97,106)(H,98,107)(H,99,108)(H,88,91,94,100)(H,89,92,95,101)(H,90,93,96,102)
InChIKeyWIVAQLUFRKPZGD-UHFFFAOYSA-N
MW1761.86 g/mol
LogP15.35
Rot. Bonds48

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

tris[2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl] phosphate (PubChem CID 87997452) has the molecular formula C81H87F6N18O13PS3 and a molecular weight of 1761.86 g/mol. Its IUPAC name is tris[2-[3-[4-[[5-[2-(2,3-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-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl] phosphate
PubChem CID87997452
Molecular FormulaC81H87F6N18O13PS3
Molecular Weight1761.86 g/mol
Exact Mass1760.55
IUPAC Nametris[2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl] phosphate
SMILESCCN(CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4F)s3)c2cc1OC)CCOP(=O)(OCCN(CC)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4F)s3)c2cc1OC)OCCN(CC)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4F)s3)c2cc1OC
InChIInChI=1S/C81H87F6N18O13PS3/c1-7-103(22-13-28-113-67-40-61-52(37-64(67)110-4)76(94-46-91-61)100-79-88-43-49(120-79)34-70(106)97-58-19-10-16-55(82)73(58)85)25-31-116-119(109,117-32-26-104(8-2)23-14-29-114-68-41-62-53(38-65(68)111-5)77(95-47-92-62)101-80-89-44-50(121-80)35-71(107)98-59-20-11-17-56(83)74(59)86)118-33-27-105(9-3)24-15-30-115-69-42-63-54(39-66(69)112-6)78(96-48-93-63)102-81-90-45-51(122-81)36-72(108)99-60-21-12-18-57(84)75(60)87/h10-12,16-21,37-48H,7-9,13-15,22-36H2,1-6H3,(H,97,106)(H,98,107)(H,99,108)(H,88,91,94,100)(H,89,92,95,101)(H,90,93,96,102)
InChIKeyWIVAQLUFRKPZGD-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tris[2-[3-[4-[[5-[2-(2,3-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-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl] phosphate (CID 87997452) is tris[2-[3-[4-[[5-[2-(2,3-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-(2,3-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-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl] phosphate is CCN(CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4F)s3)c2cc1OC)CCOP(=O)(OCCN(CC)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4F)s3)c2cc1OC)OCCN(CC)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4F)s3)c2cc1OC.
What is the InChIKey of tris[2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl] phosphate?
The InChIKey is WIVAQLUFRKPZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H87F6N18O13PS3/c1-7-103(22-13-28-113-67-40-61-52(37-64(67)110-4)76(94-46-91-61)100-79-88-43-49(120-79)34-70(106)97-58-19-10-16-55(82)73(58)85)25-31-116-119(109,117-32-26-104(8-2)23-14-29-114-68-41-62-53(38-65(68)111-5)77(95-47-92-62)101-80-89-44-50(121-80)35-71(107)98-59-20-11-17-56(83)74(59)86)118-33-27-105(9-3)24-15-30-115-69-42-63-54(39-66(69)112-6)78(96-48-93-63)102-81-90-45-51(122-81)36-72(108)99-60-21-12-18-57(84)75(60)87/h10-12,16-21,37-48H,7-9,13-15,22-36H2,1-6H3,(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-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl] phosphate?
tris[2-[3-[4-[[5-[2-(2,3-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-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl] phosphate is sourced from PubChem (CID 87997452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).