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

C87H96F6N21O13PS3 — CID 87997668

IUPACtris[2-[4-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl] phosphate
SMILESCOc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4F)s3)ncnc2cc1OCCCN1CCN(CCOP(=O)(OCCN2CCN(CCCOc3cc4ncnc(Nc5ncc(CC(=O)Nc6cccc(F)c6F)s5)c4cc3OC)CC2)OCCN2CCN(CCCOc3cc4ncnc(Nc5ncc(CC(=O)Nc6cccc(F)c6F)s5)c4cc3OC)CC2)CC1
InChIInChI=1S/C87H96F6N21O13PS3/c1-119-70-43-58-67(97-52-100-82(58)106-85-94-49-55(129-85)40-76(115)103-64-13-4-10-61(88)79(64)91)46-73(70)122-34-7-16-109-19-25-112(26-20-109)31-37-125-128(118,126-38-32-113-27-21-110(22-28-113)17-8-35-123-74-47-68-59(44-71(74)120-2)83(101-53-98-68)107-86-95-50-56(130-86)41-77(116)104-65-14-5-11-62(89)80(65)92)127-39-33-114-29-23-111(24-30-114)18-9-36-124-75-48-69-60(45-72(75)121-3)84(102-54-99-69)108-87-96-51-57(131-87)42-78(117)105-66-15-6-12-63(90)81(66)93/h4-6,10-15,43-54H,7-9,16-42H2,1-3H3,(H,103,115)(H,104,116)(H,105,117)(H,94,97,100,106)(H,95,98,101,107)(H,96,99,102,108)
InChIKeySLCQXEPOTQXUMA-UHFFFAOYSA-N
MW1885.02 g/mol
LogP13.24
Rot. Bonds45

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

tris[2-[4-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl] phosphate (PubChem CID 87997668) has the molecular formula C87H96F6N21O13PS3 and a molecular weight of 1885.02 g/mol. Its IUPAC name is tris[2-[4-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl] phosphate.

Molecular Properties

Compound Nametris[2-[4-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl] phosphate
PubChem CID87997668
Molecular FormulaC87H96F6N21O13PS3
Molecular Weight1885.02 g/mol
Exact Mass1883.63
IUPAC Nametris[2-[4-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl] phosphate
SMILESCOc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4F)s3)ncnc2cc1OCCCN1CCN(CCOP(=O)(OCCN2CCN(CCCOc3cc4ncnc(Nc5ncc(CC(=O)Nc6cccc(F)c6F)s5)c4cc3OC)CC2)OCCN2CCN(CCCOc3cc4ncnc(Nc5ncc(CC(=O)Nc6cccc(F)c6F)s5)c4cc3OC)CC2)CC1
InChIInChI=1S/C87H96F6N21O13PS3/c1-119-70-43-58-67(97-52-100-82(58)106-85-94-49-55(129-85)40-76(115)103-64-13-4-10-61(88)79(64)91)46-73(70)122-34-7-16-109-19-25-112(26-20-109)31-37-125-128(118,126-38-32-113-27-21-110(22-28-113)17-8-35-123-74-47-68-59(44-71(74)120-2)83(101-53-98-68)107-86-95-50-56(130-86)41-77(116)104-65-14-5-11-62(89)80(65)92)127-39-33-114-29-23-111(24-30-114)18-9-36-124-75-48-69-60(45-72(75)121-3)84(102-54-99-69)108-87-96-51-57(131-87)42-78(117)105-66-15-6-12-63(90)81(66)93/h4-6,10-15,43-54H,7-9,16-42H2,1-3H3,(H,103,115)(H,104,116)(H,105,117)(H,94,97,100,106)(H,95,98,101,107)(H,96,99,102,108)
InChIKeySLCQXEPOTQXUMA-UHFFFAOYSA-N
XLogP13.24
TPSA358.98 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds45
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001885.02
LogP ≤ 513.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of tris[2-[4-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl] phosphate?
The IUPAC name of tris[2-[4-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl] phosphate (CID 87997668) is tris[2-[4-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl] phosphate.
What is the SMILES notation for tris[2-[4-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl] phosphate?
The canonical SMILES for tris[2-[4-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl] phosphate is COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4F)s3)ncnc2cc1OCCCN1CCN(CCOP(=O)(OCCN2CCN(CCCOc3cc4ncnc(Nc5ncc(CC(=O)Nc6cccc(F)c6F)s5)c4cc3OC)CC2)OCCN2CCN(CCCOc3cc4ncnc(Nc5ncc(CC(=O)Nc6cccc(F)c6F)s5)c4cc3OC)CC2)CC1.
What is the InChIKey of tris[2-[4-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl] phosphate?
The InChIKey is SLCQXEPOTQXUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H96F6N21O13PS3/c1-119-70-43-58-67(97-52-100-82(58)106-85-94-49-55(129-85)40-76(115)103-64-13-4-10-61(88)79(64)91)46-73(70)122-34-7-16-109-19-25-112(26-20-109)31-37-125-128(118,126-38-32-113-27-21-110(22-28-113)17-8-35-123-74-47-68-59(44-71(74)120-2)83(101-53-98-68)107-86-95-50-56(130-86)41-77(116)104-65-14-5-11-62(89)80(65)92)127-39-33-114-29-23-111(24-30-114)18-9-36-124-75-48-69-60(45-72(75)121-3)84(102-54-99-69)108-87-96-51-57(131-87)42-78(117)105-66-15-6-12-63(90)81(66)93/h4-6,10-15,43-54H,7-9,16-42H2,1-3H3,(H,103,115)(H,104,116)(H,105,117)(H,94,97,100,106)(H,95,98,101,107)(H,96,99,102,108).
What are the key properties of tris[2-[4-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl] phosphate?
tris[2-[4-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl] phosphate has a molecular weight of 1885.02 g/mol, XLogP of 13.24, 45 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-[4-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl] phosphate is sourced from PubChem (CID 87997668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).