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

C81H84F3N18O13PS3 — CID 87997317

IUPACtris[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-3-yl] phosphate
SMILESCOc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(OP(=O)(OC2CCN(CCCOc3cc4ncnc(Nc5ncc(CC(=O)Nc6cccc(F)c6)s5)c4cc3OC)C2)OC2CCN(CCCOc3cc4ncnc(Nc5ncc(CC(=O)Nc6cccc(F)c6)s5)c4cc3OC)C2)C1
InChIInChI=1S/C81H84F3N18O13PS3/c1-107-67-34-61-64(88-46-91-76(61)97-79-85-40-58(117-79)31-73(103)94-52-13-4-10-49(82)28-52)37-70(67)110-25-7-19-100-22-16-55(43-100)113-116(106,114-56-17-23-101(44-56)20-8-26-111-71-38-65-62(35-68(71)108-2)77(92-47-89-65)98-80-86-41-59(118-80)32-74(104)95-53-14-5-11-50(83)29-53)115-57-18-24-102(45-57)21-9-27-112-72-39-66-63(36-69(72)109-3)78(93-48-90-66)99-81-87-42-60(119-81)33-75(105)96-54-15-6-12-51(84)30-54/h4-6,10-15,28-30,34-42,46-48,55-57H,7-9,16-27,31-33,43-45H2,1-3H3,(H,94,103)(H,95,104)(H,96,105)(H,85,88,91,97)(H,86,89,92,98)(H,87,90,93,99)
InChIKeyOZHYAMGBQBLOII-UHFFFAOYSA-N
MW1701.84 g/mol
LogP14.19
Rot. Bonds39

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

tris[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-3-yl] phosphate (PubChem CID 87997317) has the molecular formula C81H84F3N18O13PS3 and a molecular weight of 1701.84 g/mol. Its IUPAC name is tris[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-3-yl] phosphate.

Molecular Properties

Compound Nametris[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-3-yl] phosphate
PubChem CID87997317
Molecular FormulaC81H84F3N18O13PS3
Molecular Weight1701.84 g/mol
Exact Mass1700.53
IUPAC Nametris[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-3-yl] phosphate
SMILESCOc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(OP(=O)(OC2CCN(CCCOc3cc4ncnc(Nc5ncc(CC(=O)Nc6cccc(F)c6)s5)c4cc3OC)C2)OC2CCN(CCCOc3cc4ncnc(Nc5ncc(CC(=O)Nc6cccc(F)c6)s5)c4cc3OC)C2)C1
InChIInChI=1S/C81H84F3N18O13PS3/c1-107-67-34-61-64(88-46-91-76(61)97-79-85-40-58(117-79)31-73(103)94-52-13-4-10-49(82)28-52)37-70(67)110-25-7-19-100-22-16-55(43-100)113-116(106,114-56-17-23-101(44-56)20-8-26-111-71-38-65-62(35-68(71)108-2)77(92-47-89-65)98-80-86-41-59(118-80)32-74(104)95-53-14-5-11-50(83)29-53)115-57-18-24-102(45-57)21-9-27-112-72-39-66-63(36-69(72)109-3)78(93-48-90-66)99-81-87-42-60(119-81)33-75(105)96-54-15-6-12-51(84)30-54/h4-6,10-15,28-30,34-42,46-48,55-57H,7-9,16-27,31-33,43-45H2,1-3H3,(H,94,103)(H,95,104)(H,96,105)(H,85,88,91,97)(H,86,89,92,98)(H,87,90,93,99)
InChIKeyOZHYAMGBQBLOII-UHFFFAOYSA-N
XLogP14.19
TPSA349.26 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds39
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001701.84
LogP ≤ 514.19
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'}

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Frequently Asked Questions

What is the IUPAC name of tris[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-3-yl] phosphate?
The IUPAC name of tris[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-3-yl] phosphate (CID 87997317) is tris[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-3-yl] phosphate.
What is the SMILES notation for tris[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-3-yl] phosphate?
The canonical SMILES for tris[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-3-yl] phosphate is COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(OP(=O)(OC2CCN(CCCOc3cc4ncnc(Nc5ncc(CC(=O)Nc6cccc(F)c6)s5)c4cc3OC)C2)OC2CCN(CCCOc3cc4ncnc(Nc5ncc(CC(=O)Nc6cccc(F)c6)s5)c4cc3OC)C2)C1.
What is the InChIKey of tris[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-3-yl] phosphate?
The InChIKey is OZHYAMGBQBLOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H84F3N18O13PS3/c1-107-67-34-61-64(88-46-91-76(61)97-79-85-40-58(117-79)31-73(103)94-52-13-4-10-49(82)28-52)37-70(67)110-25-7-19-100-22-16-55(43-100)113-116(106,114-56-17-23-101(44-56)20-8-26-111-71-38-65-62(35-68(71)108-2)77(92-47-89-65)98-80-86-41-59(118-80)32-74(104)95-53-14-5-11-50(83)29-53)115-57-18-24-102(45-57)21-9-27-112-72-39-66-63(36-69(72)109-3)78(93-48-90-66)99-81-87-42-60(119-81)33-75(105)96-54-15-6-12-51(84)30-54/h4-6,10-15,28-30,34-42,46-48,55-57H,7-9,16-27,31-33,43-45H2,1-3H3,(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[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-3-yl] phosphate?
tris[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-3-yl] phosphate has a molecular weight of 1701.84 g/mol, XLogP of 14.19, 39 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tris[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-3-yl] phosphate is sourced from PubChem (CID 87997317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).