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

C90H99F6N18O13PS3 — CID 87997311

IUPACtris[2-[1-[3-[4-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-2-yl]ethyl] phosphate
SMILESCOc1cc2c(Nc3ncc(CC(=O)Nc4ccc(F)cc4F)s3)ncnc2cc1OCCCN1CCCCC1CCOP(=O)(OCCC1CCCCN1CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4ccc(F)cc4F)s3)c2cc1OC)OCCC1CCCCN1CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4ccc(F)cc4F)s3)c2cc1OC
InChIInChI=1S/C90H99F6N18O13PS3/c1-119-76-43-64-73(100-52-103-85(64)109-88-97-49-61(129-88)40-82(115)106-70-19-16-55(91)37-67(70)94)46-79(76)122-31-10-28-112-25-7-4-13-58(112)22-34-125-128(118,126-35-23-59-14-5-8-26-113(59)29-11-32-123-80-47-74-65(44-77(80)120-2)86(104-53-101-74)110-89-98-50-62(130-89)41-83(116)107-71-20-17-56(92)38-68(71)95)127-36-24-60-15-6-9-27-114(60)30-12-33-124-81-48-75-66(45-78(81)121-3)87(105-54-102-75)111-90-99-51-63(131-90)42-84(117)108-72-21-18-57(93)39-69(72)96/h16-21,37-39,43-54,58-60H,4-15,22-36,40-42H2,1-3H3,(H,106,115)(H,107,116)(H,108,117)(H,97,100,103,109)(H,98,101,104,110)(H,99,102,105,111)
InChIKeyAGUPCYGWGAQSHW-UHFFFAOYSA-N
MW1882.06 g/mol
LogP18.12
Rot. Bonds45

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

tris[2-[1-[3-[4-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-2-yl]ethyl] phosphate (PubChem CID 87997311) has the molecular formula C90H99F6N18O13PS3 and a molecular weight of 1882.06 g/mol. Its IUPAC name is tris[2-[1-[3-[4-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-2-yl]ethyl] phosphate.

Molecular Properties

Compound Nametris[2-[1-[3-[4-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-2-yl]ethyl] phosphate
PubChem CID87997311
Molecular FormulaC90H99F6N18O13PS3
Molecular Weight1882.06 g/mol
Exact Mass1880.64
IUPAC Nametris[2-[1-[3-[4-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-2-yl]ethyl] phosphate
SMILESCOc1cc2c(Nc3ncc(CC(=O)Nc4ccc(F)cc4F)s3)ncnc2cc1OCCCN1CCCCC1CCOP(=O)(OCCC1CCCCN1CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4ccc(F)cc4F)s3)c2cc1OC)OCCC1CCCCN1CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4ccc(F)cc4F)s3)c2cc1OC
InChIInChI=1S/C90H99F6N18O13PS3/c1-119-76-43-64-73(100-52-103-85(64)109-88-97-49-61(129-88)40-82(115)106-70-19-16-55(91)37-67(70)94)46-79(76)122-31-10-28-112-25-7-4-13-58(112)22-34-125-128(118,126-35-23-59-14-5-8-26-113(59)29-11-32-123-80-47-74-65(44-77(80)120-2)86(104-53-101-74)110-89-98-50-62(130-89)41-83(116)107-71-20-17-56(92)38-68(71)95)127-36-24-60-15-6-9-27-114(60)30-12-33-124-81-48-75-66(45-78(81)121-3)87(105-54-102-75)111-90-99-51-63(131-90)42-84(117)108-72-21-18-57(93)39-69(72)96/h16-21,37-39,43-54,58-60H,4-15,22-36,40-42H2,1-3H3,(H,106,115)(H,107,116)(H,108,117)(H,97,100,103,109)(H,98,101,104,110)(H,99,102,105,111)
InChIKeyAGUPCYGWGAQSHW-UHFFFAOYSA-N
XLogP18.12
TPSA349.26 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds45
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001882.06
LogP ≤ 518.12
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-[1-[3-[4-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-2-yl]ethyl] phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris[2-[1-[3-[4-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-2-yl]ethyl] phosphate?
The IUPAC name of tris[2-[1-[3-[4-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-2-yl]ethyl] phosphate (CID 87997311) is tris[2-[1-[3-[4-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-2-yl]ethyl] phosphate.
What is the SMILES notation for tris[2-[1-[3-[4-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-2-yl]ethyl] phosphate?
The canonical SMILES for tris[2-[1-[3-[4-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-2-yl]ethyl] phosphate is COc1cc2c(Nc3ncc(CC(=O)Nc4ccc(F)cc4F)s3)ncnc2cc1OCCCN1CCCCC1CCOP(=O)(OCCC1CCCCN1CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4ccc(F)cc4F)s3)c2cc1OC)OCCC1CCCCN1CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4ccc(F)cc4F)s3)c2cc1OC.
What is the InChIKey of tris[2-[1-[3-[4-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-2-yl]ethyl] phosphate?
The InChIKey is AGUPCYGWGAQSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H99F6N18O13PS3/c1-119-76-43-64-73(100-52-103-85(64)109-88-97-49-61(129-88)40-82(115)106-70-19-16-55(91)37-67(70)94)46-79(76)122-31-10-28-112-25-7-4-13-58(112)22-34-125-128(118,126-35-23-59-14-5-8-26-113(59)29-11-32-123-80-47-74-65(44-77(80)120-2)86(104-53-101-74)110-89-98-50-62(130-89)41-83(116)107-71-20-17-56(92)38-68(71)95)127-36-24-60-15-6-9-27-114(60)30-12-33-124-81-48-75-66(45-78(81)121-3)87(105-54-102-75)111-90-99-51-63(131-90)42-84(117)108-72-21-18-57(93)39-69(72)96/h16-21,37-39,43-54,58-60H,4-15,22-36,40-42H2,1-3H3,(H,106,115)(H,107,116)(H,108,117)(H,97,100,103,109)(H,98,101,104,110)(H,99,102,105,111).
What are the key properties of tris[2-[1-[3-[4-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-2-yl]ethyl] phosphate?
tris[2-[1-[3-[4-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-2-yl]ethyl] phosphate has a molecular weight of 1882.06 g/mol, XLogP of 18.12, 45 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-[1-[3-[4-[[5-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-2-yl]ethyl] phosphate is sourced from PubChem (CID 87997311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).