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

C66H81F4N14O10PS2 — CID 87785371

IUPACbis[2-[2-tert-butyl-4-[3-[4-[[5-[2-(3,5-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl] hydrogen phosphate
SMILESCOc1cc2c(Nc3ncc(CC(=O)Nc4cc(F)cc(F)c4)s3)ncnc2cc1OCCCN1CCN(CCOP(=O)(O)OCCN2CCN(CCCOc3cc4ncnc(Nc5ncc(CC(=O)Nc6cc(F)cc(F)c6)s5)c4cc3OC)CC2C(C)(C)C)C(C(C)(C)C)C1
InChIInChI=1S/C66H81F4N14O10PS2/c1-65(2,3)57-37-81(11-9-19-91-55-33-51-49(31-53(55)89-7)61(75-39-73-51)79-63-71-35-47(96-63)29-59(85)77-45-25-41(67)23-42(68)26-45)13-15-83(57)17-21-93-95(87,88)94-22-18-84-16-14-82(38-58(84)66(4,5)6)12-10-20-92-56-34-52-50(32-54(56)90-8)62(76-40-74-52)80-64-72-36-48(97-64)30-60(86)78-46-27-43(69)24-44(70)28-46/h23-28,31-36,39-40,57-58H,9-22,29-30,37-38H2,1-8H3,(H,77,85)(H,78,86)(H,87,88)(H,71,73,75,79)(H,72,74,76,80)
InChIKeyDXBVTKOYFZUJGJ-UHFFFAOYSA-N
MW1401.56 g/mol
LogP11.35
Rot. Bonds30

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

bis[2-[2-tert-butyl-4-[3-[4-[[5-[2-(3,5-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl] hydrogen phosphate (PubChem CID 87785371) has the molecular formula C66H81F4N14O10PS2 and a molecular weight of 1401.56 g/mol. Its IUPAC name is bis[2-[2-tert-butyl-4-[3-[4-[[5-[2-(3,5-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl] hydrogen phosphate.

Molecular Properties

Compound Namebis[2-[2-tert-butyl-4-[3-[4-[[5-[2-(3,5-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl] hydrogen phosphate
PubChem CID87785371
Molecular FormulaC66H81F4N14O10PS2
Molecular Weight1401.56 g/mol
Exact Mass1400.54
IUPAC Namebis[2-[2-tert-butyl-4-[3-[4-[[5-[2-(3,5-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl] hydrogen phosphate
SMILESCOc1cc2c(Nc3ncc(CC(=O)Nc4cc(F)cc(F)c4)s3)ncnc2cc1OCCCN1CCN(CCOP(=O)(O)OCCN2CCN(CCCOc3cc4ncnc(Nc5ncc(CC(=O)Nc6cc(F)cc(F)c6)s5)c4cc3OC)CC2C(C)(C)C)C(C(C)(C)C)C1
InChIInChI=1S/C66H81F4N14O10PS2/c1-65(2,3)57-37-81(11-9-19-91-55-33-51-49(31-53(55)89-7)61(75-39-73-51)79-63-71-35-47(96-63)29-59(85)77-45-25-41(67)23-42(68)26-45)13-15-83(57)17-21-93-95(87,88)94-22-18-84-16-14-82(38-58(84)66(4,5)6)12-10-20-92-56-34-52-50(32-54(56)90-8)62(76-40-74-52)80-64-72-36-48(97-64)30-60(86)78-46-27-43(69)24-44(70)28-46/h23-28,31-36,39-40,57-58H,9-22,29-30,37-38H2,1-8H3,(H,77,85)(H,78,86)(H,87,88)(H,71,73,75,79)(H,72,74,76,80)
InChIKeyDXBVTKOYFZUJGJ-UHFFFAOYSA-N
XLogP11.35
TPSA265.24 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds30
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001401.56
LogP ≤ 511.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of bis[2-[2-tert-butyl-4-[3-[4-[[5-[2-(3,5-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl] hydrogen phosphate?
The IUPAC name of bis[2-[2-tert-butyl-4-[3-[4-[[5-[2-(3,5-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl] hydrogen phosphate (CID 87785371) is bis[2-[2-tert-butyl-4-[3-[4-[[5-[2-(3,5-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl] hydrogen phosphate.
What is the SMILES notation for bis[2-[2-tert-butyl-4-[3-[4-[[5-[2-(3,5-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl] hydrogen phosphate?
The canonical SMILES for bis[2-[2-tert-butyl-4-[3-[4-[[5-[2-(3,5-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl] hydrogen phosphate is COc1cc2c(Nc3ncc(CC(=O)Nc4cc(F)cc(F)c4)s3)ncnc2cc1OCCCN1CCN(CCOP(=O)(O)OCCN2CCN(CCCOc3cc4ncnc(Nc5ncc(CC(=O)Nc6cc(F)cc(F)c6)s5)c4cc3OC)CC2C(C)(C)C)C(C(C)(C)C)C1.
What is the InChIKey of bis[2-[2-tert-butyl-4-[3-[4-[[5-[2-(3,5-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl] hydrogen phosphate?
The InChIKey is DXBVTKOYFZUJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H81F4N14O10PS2/c1-65(2,3)57-37-81(11-9-19-91-55-33-51-49(31-53(55)89-7)61(75-39-73-51)79-63-71-35-47(96-63)29-59(85)77-45-25-41(67)23-42(68)26-45)13-15-83(57)17-21-93-95(87,88)94-22-18-84-16-14-82(38-58(84)66(4,5)6)12-10-20-92-56-34-52-50(32-54(56)90-8)62(76-40-74-52)80-64-72-36-48(97-64)30-60(86)78-46-27-43(69)24-44(70)28-46/h23-28,31-36,39-40,57-58H,9-22,29-30,37-38H2,1-8H3,(H,77,85)(H,78,86)(H,87,88)(H,71,73,75,79)(H,72,74,76,80).
What are the key properties of bis[2-[2-tert-butyl-4-[3-[4-[[5-[2-(3,5-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl] hydrogen phosphate?
bis[2-[2-tert-butyl-4-[3-[4-[[5-[2-(3,5-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl] hydrogen phosphate has a molecular weight of 1401.56 g/mol, XLogP of 11.35, 30 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-[3-[4-[[5-[2-(3,5-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl] hydrogen phosphate is sourced from PubChem (CID 87785371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).