methyl 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[4-[[(3Z,5Z)-2,3-dimethylocta-3,5,7-trien-4-yl]amino]-2-[[2-(2-methoxycarbonylphenyl)sulfanylphenyl]methylamino]quinazolin-6-yl]benzoate

C70H64N8O5S2 — CID 143177662

IUPACmethyl 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[4-[[(3Z,5Z)-2,3-dimethylocta-3,5,7-trien-4-yl]amino]-2-[[2-(2-methoxycarbonylphenyl)sulfanylphenyl]methylamino]quinazolin-6-yl]benzoate
SMILESC=C/C=C\C(Nc1nc(NCc2ccccc2Sc2ccccc2C(=O)OC)nc2ccc(-c3ccc(C(=O)OC)c(Sc4ccccc4CNc4nc(N(Cc5ccccc5)c5ccc(OC)cc5)c5ccccc5n4)c3)cc12)=C(/C)C(C)C
InChIInChI=1S/C70H64N8O5S2/c1-8-9-27-58(46(4)45(2)3)73-65-57-40-48(33-39-60(57)75-69(76-65)71-42-50-23-13-18-29-61(50)84-63-31-20-16-26-55(63)67(79)82-6)49-32-38-56(68(80)83-7)64(41-49)85-62-30-19-14-24-51(62)43-72-70-74-59-28-17-15-25-54(59)66(77-70)78(44-47-21-11-10-12-22-47)52-34-36-53(81-5)37-35-52/h8-41,45H,1,42-44H2,2-7H3,(H,72,74,77)(H2,71,73,75,76)/b27-9-,58-46-
InChIKeyHEPIJDJJYOTBEP-AAGXTAOGSA-N
MW1161.47 g/mol
LogP16.77
Rot. Bonds23

About methyl 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[4-[[(3Z,5Z)-2,3-dimethylocta-3,5,7-trien-4-yl]amino]-2-[[2-(2-methoxycarbonylphenyl)sulfanylphenyl]methylamino]quinazolin-6-yl]benzoate

methyl 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[4-[[(3Z,5Z)-2,3-dimethylocta-3,5,7-trien-4-yl]amino]-2-[[2-(2-methoxycarbonylphenyl)sulfanylphenyl]methylamino]quinazolin-6-yl]benzoate (PubChem CID 143177662) has the molecular formula C70H64N8O5S2 and a molecular weight of 1161.47 g/mol. Its IUPAC name is methyl 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[4-[[(3Z,5Z)-2,3-dimethylocta-3,5,7-trien-4-yl]amino]-2-[[2-(2-methoxycarbonylphenyl)sulfanylphenyl]methylamino]quinazolin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[4-[[(3Z,5Z)-2,3-dimethylocta-3,5,7-trien-4-yl]amino]-2-[[2-(2-methoxycarbonylphenyl)sulfanylphenyl]methylamino]quinazolin-6-yl]benzoate
PubChem CID143177662
Molecular FormulaC70H64N8O5S2
Molecular Weight1161.47 g/mol
Exact Mass1160.44
IUPAC Namemethyl 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[4-[[(3Z,5Z)-2,3-dimethylocta-3,5,7-trien-4-yl]amino]-2-[[2-(2-methoxycarbonylphenyl)sulfanylphenyl]methylamino]quinazolin-6-yl]benzoate
SMILESC=C/C=C\C(Nc1nc(NCc2ccccc2Sc2ccccc2C(=O)OC)nc2ccc(-c3ccc(C(=O)OC)c(Sc4ccccc4CNc4nc(N(Cc5ccccc5)c5ccc(OC)cc5)c5ccccc5n4)c3)cc12)=C(/C)C(C)C
InChIInChI=1S/C70H64N8O5S2/c1-8-9-27-58(46(4)45(2)3)73-65-57-40-48(33-39-60(57)75-69(76-65)71-42-50-23-13-18-29-61(50)84-63-31-20-16-26-55(63)67(79)82-6)49-32-38-56(68(80)83-7)64(41-49)85-62-30-19-14-24-51(62)43-72-70-74-59-28-17-15-25-54(59)66(77-70)78(44-47-21-11-10-12-22-47)52-34-36-53(81-5)37-35-52/h8-41,45H,1,42-44H2,2-7H3,(H,72,74,77)(H2,71,73,75,76)/b27-9-,58-46-
InChIKeyHEPIJDJJYOTBEP-AAGXTAOGSA-N
XLogP16.77
TPSA152.72 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001161.47
LogP ≤ 516.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[4-[[(3Z,5Z)-2,3-dimethylocta-3,5,7-trien-4-yl]amino]-2-[[2-(2-methoxycarbonylphenyl)sulfanylphenyl]methylamino]quinazolin-6-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[4-[[(3Z,5Z)-2,3-dimethylocta-3,5,7-trien-4-yl]amino]-2-[[2-(2-methoxycarbonylphenyl)sulfanylphenyl]methylamino]quinazolin-6-yl]benzoate?
The IUPAC name of methyl 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[4-[[(3Z,5Z)-2,3-dimethylocta-3,5,7-trien-4-yl]amino]-2-[[2-(2-methoxycarbonylphenyl)sulfanylphenyl]methylamino]quinazolin-6-yl]benzoate (CID 143177662) is methyl 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[4-[[(3Z,5Z)-2,3-dimethylocta-3,5,7-trien-4-yl]amino]-2-[[2-(2-methoxycarbonylphenyl)sulfanylphenyl]methylamino]quinazolin-6-yl]benzoate.
What is the SMILES notation for methyl 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[4-[[(3Z,5Z)-2,3-dimethylocta-3,5,7-trien-4-yl]amino]-2-[[2-(2-methoxycarbonylphenyl)sulfanylphenyl]methylamino]quinazolin-6-yl]benzoate?
The canonical SMILES for methyl 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[4-[[(3Z,5Z)-2,3-dimethylocta-3,5,7-trien-4-yl]amino]-2-[[2-(2-methoxycarbonylphenyl)sulfanylphenyl]methylamino]quinazolin-6-yl]benzoate is C=C/C=C\C(Nc1nc(NCc2ccccc2Sc2ccccc2C(=O)OC)nc2ccc(-c3ccc(C(=O)OC)c(Sc4ccccc4CNc4nc(N(Cc5ccccc5)c5ccc(OC)cc5)c5ccccc5n4)c3)cc12)=C(/C)C(C)C.
What is the InChIKey of methyl 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[4-[[(3Z,5Z)-2,3-dimethylocta-3,5,7-trien-4-yl]amino]-2-[[2-(2-methoxycarbonylphenyl)sulfanylphenyl]methylamino]quinazolin-6-yl]benzoate?
The InChIKey is HEPIJDJJYOTBEP-AAGXTAOGSA-N. The full InChI is InChI=1S/C70H64N8O5S2/c1-8-9-27-58(46(4)45(2)3)73-65-57-40-48(33-39-60(57)75-69(76-65)71-42-50-23-13-18-29-61(50)84-63-31-20-16-26-55(63)67(79)82-6)49-32-38-56(68(80)83-7)64(41-49)85-62-30-19-14-24-51(62)43-72-70-74-59-28-17-15-25-54(59)66(77-70)78(44-47-21-11-10-12-22-47)52-34-36-53(81-5)37-35-52/h8-41,45H,1,42-44H2,2-7H3,(H,72,74,77)(H2,71,73,75,76)/b27-9-,58-46-.
What are the key properties of methyl 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[4-[[(3Z,5Z)-2,3-dimethylocta-3,5,7-trien-4-yl]amino]-2-[[2-(2-methoxycarbonylphenyl)sulfanylphenyl]methylamino]quinazolin-6-yl]benzoate?
methyl 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[4-[[(3Z,5Z)-2,3-dimethylocta-3,5,7-trien-4-yl]amino]-2-[[2-(2-methoxycarbonylphenyl)sulfanylphenyl]methylamino]quinazolin-6-yl]benzoate has a molecular weight of 1161.47 g/mol, XLogP of 16.77, 23 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[4-[[(3Z,5Z)-2,3-dimethylocta-3,5,7-trien-4-yl]amino]-2-[[2-(2-methoxycarbonylphenyl)sulfanylphenyl]methylamino]quinazolin-6-yl]benzoate is sourced from PubChem (CID 143177662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).