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

C81H90F3N18O13PS3 — CID 87997308

IUPACtris[2-[ethyl-[3-[4-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl] phosphate
SMILESCCN(CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4ccccc4F)s3)c2cc1OC)CCOP(=O)(OCCN(CC)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4ccccc4F)s3)c2cc1OC)OCCN(CC)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4ccccc4F)s3)c2cc1OC
InChIInChI=1S/C81H90F3N18O13PS3/c1-7-100(25-16-31-110-70-43-64-55(40-67(70)107-4)76(91-49-88-64)97-79-85-46-52(117-79)37-73(103)94-61-22-13-10-19-58(61)82)28-34-113-116(106,114-35-29-101(8-2)26-17-32-111-71-44-65-56(41-68(71)108-5)77(92-50-89-65)98-80-86-47-53(118-80)38-74(104)95-62-23-14-11-20-59(62)83)115-36-30-102(9-3)27-18-33-112-72-45-66-57(42-69(72)109-6)78(93-51-90-66)99-81-87-48-54(119-81)39-75(105)96-63-24-15-12-21-60(63)84/h10-15,19-24,40-51H,7-9,16-18,25-39H2,1-6H3,(H,94,103)(H,95,104)(H,96,105)(H,85,88,91,97)(H,86,89,92,98)(H,87,90,93,99)
InChIKeyULIIRYFUFBQZDW-UHFFFAOYSA-N
MW1707.89 g/mol
LogP14.93
Rot. Bonds48

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

tris[2-[ethyl-[3-[4-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl] phosphate (PubChem CID 87997308) has the molecular formula C81H90F3N18O13PS3 and a molecular weight of 1707.89 g/mol. Its IUPAC name is tris[2-[ethyl-[3-[4-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl] phosphate.

Molecular Properties

Compound Nametris[2-[ethyl-[3-[4-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl] phosphate
PubChem CID87997308
Molecular FormulaC81H90F3N18O13PS3
Molecular Weight1707.89 g/mol
Exact Mass1706.58
IUPAC Nametris[2-[ethyl-[3-[4-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl] phosphate
SMILESCCN(CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4ccccc4F)s3)c2cc1OC)CCOP(=O)(OCCN(CC)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4ccccc4F)s3)c2cc1OC)OCCN(CC)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4ccccc4F)s3)c2cc1OC
InChIInChI=1S/C81H90F3N18O13PS3/c1-7-100(25-16-31-110-70-43-64-55(40-67(70)107-4)76(91-49-88-64)97-79-85-46-52(117-79)37-73(103)94-61-22-13-10-19-58(61)82)28-34-113-116(106,114-35-29-101(8-2)26-17-32-111-71-44-65-56(41-68(71)108-5)77(92-50-89-65)98-80-86-47-53(118-80)38-74(104)95-62-23-14-11-20-59(62)83)115-36-30-102(9-3)27-18-33-112-72-45-66-57(42-69(72)109-6)78(93-51-90-66)99-81-87-48-54(119-81)39-75(105)96-63-24-15-12-21-60(63)84/h10-15,19-24,40-51H,7-9,16-18,25-39H2,1-6H3,(H,94,103)(H,95,104)(H,96,105)(H,85,88,91,97)(H,86,89,92,98)(H,87,90,93,99)
InChIKeyULIIRYFUFBQZDW-UHFFFAOYSA-N
XLogP14.93
TPSA349.26 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds48
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001707.89
LogP ≤ 514.93
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-[ethyl-[3-[4-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl] phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris[2-[ethyl-[3-[4-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl] phosphate?
The IUPAC name of tris[2-[ethyl-[3-[4-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl] phosphate (CID 87997308) is tris[2-[ethyl-[3-[4-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl] phosphate.
What is the SMILES notation for tris[2-[ethyl-[3-[4-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl] phosphate?
The canonical SMILES for tris[2-[ethyl-[3-[4-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl] phosphate is CCN(CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4ccccc4F)s3)c2cc1OC)CCOP(=O)(OCCN(CC)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4ccccc4F)s3)c2cc1OC)OCCN(CC)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4ccccc4F)s3)c2cc1OC.
What is the InChIKey of tris[2-[ethyl-[3-[4-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl] phosphate?
The InChIKey is ULIIRYFUFBQZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H90F3N18O13PS3/c1-7-100(25-16-31-110-70-43-64-55(40-67(70)107-4)76(91-49-88-64)97-79-85-46-52(117-79)37-73(103)94-61-22-13-10-19-58(61)82)28-34-113-116(106,114-35-29-101(8-2)26-17-32-111-71-44-65-56(41-68(71)108-5)77(92-50-89-65)98-80-86-47-53(118-80)38-74(104)95-62-23-14-11-20-59(62)83)115-36-30-102(9-3)27-18-33-112-72-45-66-57(42-69(72)109-6)78(93-51-90-66)99-81-87-48-54(119-81)39-75(105)96-63-24-15-12-21-60(63)84/h10-15,19-24,40-51H,7-9,16-18,25-39H2,1-6H3,(H,94,103)(H,95,104)(H,96,105)(H,85,88,91,97)(H,86,89,92,98)(H,87,90,93,99).
What are the key properties of tris[2-[ethyl-[3-[4-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl] phosphate?
tris[2-[ethyl-[3-[4-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl] phosphate has a molecular weight of 1707.89 g/mol, XLogP of 14.93, 48 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-[ethyl-[3-[4-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl] phosphate is sourced from PubChem (CID 87997308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).