bis[2-[2-tert-butyl-4-[2-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethyl] hydrogen phosphate

C64H77F4N14O10PS2 — CID 87785502

IUPACbis[2-[2-tert-butyl-4-[2-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethyl] hydrogen phosphate
SMILESCOc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4F)s3)ncnc2cc1OCCN1CCN(CCOP(=O)(O)OCCN2CCN(CCOc3cc4ncnc(Nc5ncc(CC(=O)Nc6cccc(F)c6F)s5)c4cc3OC)CC2C(C)(C)C)C(C(C)(C)C)C1
InChIInChI=1S/C64H77F4N14O10PS2/c1-63(2,3)53-35-79(19-23-89-51-31-47-41(29-49(51)87-7)59(73-37-71-47)77-61-69-33-39(94-61)27-55(83)75-45-13-9-11-43(65)57(45)67)15-17-81(53)21-25-91-93(85,86)92-26-22-82-18-16-80(36-54(82)64(4,5)6)20-24-90-52-32-48-42(30-50(52)88-8)60(74-38-72-48)78-62-70-34-40(95-62)28-56(84)76-46-14-10-12-44(66)58(46)68/h9-14,29-34,37-38,53-54H,15-28,35-36H2,1-8H3,(H,75,83)(H,76,84)(H,85,86)(H,69,71,73,77)(H,70,72,74,78)
InChIKeyVGGREBPXZQDIFB-UHFFFAOYSA-N
MW1373.51 g/mol
LogP10.57
Rot. Bonds28

About bis[2-[2-tert-butyl-4-[2-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethyl] hydrogen phosphate

bis[2-[2-tert-butyl-4-[2-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethyl] hydrogen phosphate (PubChem CID 87785502) has the molecular formula C64H77F4N14O10PS2 and a molecular weight of 1373.51 g/mol. Its IUPAC name is bis[2-[2-tert-butyl-4-[2-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethyl] hydrogen phosphate.

Molecular Properties

Compound Namebis[2-[2-tert-butyl-4-[2-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethyl] hydrogen phosphate
PubChem CID87785502
Molecular FormulaC64H77F4N14O10PS2
Molecular Weight1373.51 g/mol
Exact Mass1372.51
IUPAC Namebis[2-[2-tert-butyl-4-[2-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethyl] hydrogen phosphate
SMILESCOc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4F)s3)ncnc2cc1OCCN1CCN(CCOP(=O)(O)OCCN2CCN(CCOc3cc4ncnc(Nc5ncc(CC(=O)Nc6cccc(F)c6F)s5)c4cc3OC)CC2C(C)(C)C)C(C(C)(C)C)C1
InChIInChI=1S/C64H77F4N14O10PS2/c1-63(2,3)53-35-79(19-23-89-51-31-47-41(29-49(51)87-7)59(73-37-71-47)77-61-69-33-39(94-61)27-55(83)75-45-13-9-11-43(65)57(45)67)15-17-81(53)21-25-91-93(85,86)92-26-22-82-18-16-80(36-54(82)64(4,5)6)20-24-90-52-32-48-42(30-50(52)88-8)60(74-38-72-48)78-62-70-34-40(95-62)28-56(84)76-46-14-10-12-44(66)58(46)68/h9-14,29-34,37-38,53-54H,15-28,35-36H2,1-8H3,(H,75,83)(H,76,84)(H,85,86)(H,69,71,73,77)(H,70,72,74,78)
InChIKeyVGGREBPXZQDIFB-UHFFFAOYSA-N
XLogP10.57
TPSA265.24 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds28
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001373.51
LogP ≤ 510.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze bis[2-[2-tert-butyl-4-[2-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethyl] hydrogen 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 bis[2-[2-tert-butyl-4-[2-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethyl] hydrogen phosphate?
The IUPAC name of bis[2-[2-tert-butyl-4-[2-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethyl] hydrogen phosphate (CID 87785502) is bis[2-[2-tert-butyl-4-[2-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethyl] hydrogen phosphate.
What is the SMILES notation for bis[2-[2-tert-butyl-4-[2-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethyl] hydrogen phosphate?
The canonical SMILES for bis[2-[2-tert-butyl-4-[2-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethyl] hydrogen phosphate is COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4F)s3)ncnc2cc1OCCN1CCN(CCOP(=O)(O)OCCN2CCN(CCOc3cc4ncnc(Nc5ncc(CC(=O)Nc6cccc(F)c6F)s5)c4cc3OC)CC2C(C)(C)C)C(C(C)(C)C)C1.
What is the InChIKey of bis[2-[2-tert-butyl-4-[2-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethyl] hydrogen phosphate?
The InChIKey is VGGREBPXZQDIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H77F4N14O10PS2/c1-63(2,3)53-35-79(19-23-89-51-31-47-41(29-49(51)87-7)59(73-37-71-47)77-61-69-33-39(94-61)27-55(83)75-45-13-9-11-43(65)57(45)67)15-17-81(53)21-25-91-93(85,86)92-26-22-82-18-16-80(36-54(82)64(4,5)6)20-24-90-52-32-48-42(30-50(52)88-8)60(74-38-72-48)78-62-70-34-40(95-62)28-56(84)76-46-14-10-12-44(66)58(46)68/h9-14,29-34,37-38,53-54H,15-28,35-36H2,1-8H3,(H,75,83)(H,76,84)(H,85,86)(H,69,71,73,77)(H,70,72,74,78).
What are the key properties of bis[2-[2-tert-butyl-4-[2-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethyl] hydrogen phosphate?
bis[2-[2-tert-butyl-4-[2-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethyl] hydrogen phosphate has a molecular weight of 1373.51 g/mol, XLogP of 10.57, 28 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[2-tert-butyl-4-[2-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethyl] hydrogen phosphate is sourced from PubChem (CID 87785502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).