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

C68H60N8O5S2 — CID 143177782

IUPAC2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[2-(2-carboxyphenyl)sulfanylphenyl]methylamino]-4-[[(3Z,5Z)-2,3-dimethylocta-3,5,7-trien-4-yl]amino]quinazolin-6-yl]benzoic acid
SMILESC=C/C=C\C(Nc1nc(NCc2ccccc2Sc2ccccc2C(=O)O)nc2ccc(-c3ccc(C(=O)O)c(Sc4ccccc4CNc4nc(N(Cc5ccccc5)c5ccc(OC)cc5)c5ccccc5n4)c3)cc12)=C(/C)C(C)C
InChIInChI=1S/C68H60N8O5S2/c1-6-7-25-56(44(4)43(2)3)71-63-55-38-46(31-37-58(55)73-67(74-63)69-40-48-21-11-16-27-59(48)82-61-29-18-14-24-53(61)65(77)78)47-30-36-54(66(79)80)62(39-47)83-60-28-17-12-22-49(60)41-70-68-72-57-26-15-13-23-52(57)64(75-68)76(42-45-19-9-8-10-20-45)50-32-34-51(81-5)35-33-50/h6-39,43H,1,40-42H2,2-5H3,(H,77,78)(H,79,80)(H,70,72,75)(H2,69,71,73,74)/b25-7-,56-44-
InChIKeyGHXAXIBFMUGYPM-FZBMRDMUSA-N
MW1133.41 g/mol
LogP16.59
Rot. Bonds23

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

2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[2-(2-carboxyphenyl)sulfanylphenyl]methylamino]-4-[[(3Z,5Z)-2,3-dimethylocta-3,5,7-trien-4-yl]amino]quinazolin-6-yl]benzoic acid (PubChem CID 143177782) has the molecular formula C68H60N8O5S2 and a molecular weight of 1133.41 g/mol. Its IUPAC name is 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[2-(2-carboxyphenyl)sulfanylphenyl]methylamino]-4-[[(3Z,5Z)-2,3-dimethylocta-3,5,7-trien-4-yl]amino]quinazolin-6-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[2-(2-carboxyphenyl)sulfanylphenyl]methylamino]-4-[[(3Z,5Z)-2,3-dimethylocta-3,5,7-trien-4-yl]amino]quinazolin-6-yl]benzoic acid
PubChem CID143177782
Molecular FormulaC68H60N8O5S2
Molecular Weight1133.41 g/mol
Exact Mass1132.41
IUPAC Name2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[2-(2-carboxyphenyl)sulfanylphenyl]methylamino]-4-[[(3Z,5Z)-2,3-dimethylocta-3,5,7-trien-4-yl]amino]quinazolin-6-yl]benzoic acid
SMILESC=C/C=C\C(Nc1nc(NCc2ccccc2Sc2ccccc2C(=O)O)nc2ccc(-c3ccc(C(=O)O)c(Sc4ccccc4CNc4nc(N(Cc5ccccc5)c5ccc(OC)cc5)c5ccccc5n4)c3)cc12)=C(/C)C(C)C
InChIInChI=1S/C68H60N8O5S2/c1-6-7-25-56(44(4)43(2)3)71-63-55-38-46(31-37-58(55)73-67(74-63)69-40-48-21-11-16-27-59(48)82-61-29-18-14-24-53(61)65(77)78)47-30-36-54(66(79)80)62(39-47)83-60-28-17-12-22-49(60)41-70-68-72-57-26-15-13-23-52(57)64(75-68)76(42-45-19-9-8-10-20-45)50-32-34-51(81-5)35-33-50/h6-39,43H,1,40-42H2,2-5H3,(H,77,78)(H,79,80)(H,70,72,75)(H2,69,71,73,74)/b25-7-,56-44-
InChIKeyGHXAXIBFMUGYPM-FZBMRDMUSA-N
XLogP16.59
TPSA174.72 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001133.41
LogP ≤ 516.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[2-(2-carboxyphenyl)sulfanylphenyl]methylamino]-4-[[(3Z,5Z)-2,3-dimethylocta-3,5,7-trien-4-yl]amino]quinazolin-6-yl]benzoic acid?
The IUPAC name of 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[2-(2-carboxyphenyl)sulfanylphenyl]methylamino]-4-[[(3Z,5Z)-2,3-dimethylocta-3,5,7-trien-4-yl]amino]quinazolin-6-yl]benzoic acid (CID 143177782) is 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[2-(2-carboxyphenyl)sulfanylphenyl]methylamino]-4-[[(3Z,5Z)-2,3-dimethylocta-3,5,7-trien-4-yl]amino]quinazolin-6-yl]benzoic acid.
What is the SMILES notation for 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[2-(2-carboxyphenyl)sulfanylphenyl]methylamino]-4-[[(3Z,5Z)-2,3-dimethylocta-3,5,7-trien-4-yl]amino]quinazolin-6-yl]benzoic acid?
The canonical SMILES for 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[2-(2-carboxyphenyl)sulfanylphenyl]methylamino]-4-[[(3Z,5Z)-2,3-dimethylocta-3,5,7-trien-4-yl]amino]quinazolin-6-yl]benzoic acid is C=C/C=C\C(Nc1nc(NCc2ccccc2Sc2ccccc2C(=O)O)nc2ccc(-c3ccc(C(=O)O)c(Sc4ccccc4CNc4nc(N(Cc5ccccc5)c5ccc(OC)cc5)c5ccccc5n4)c3)cc12)=C(/C)C(C)C.
What is the InChIKey of 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[2-(2-carboxyphenyl)sulfanylphenyl]methylamino]-4-[[(3Z,5Z)-2,3-dimethylocta-3,5,7-trien-4-yl]amino]quinazolin-6-yl]benzoic acid?
The InChIKey is GHXAXIBFMUGYPM-FZBMRDMUSA-N. The full InChI is InChI=1S/C68H60N8O5S2/c1-6-7-25-56(44(4)43(2)3)71-63-55-38-46(31-37-58(55)73-67(74-63)69-40-48-21-11-16-27-59(48)82-61-29-18-14-24-53(61)65(77)78)47-30-36-54(66(79)80)62(39-47)83-60-28-17-12-22-49(60)41-70-68-72-57-26-15-13-23-52(57)64(75-68)76(42-45-19-9-8-10-20-45)50-32-34-51(81-5)35-33-50/h6-39,43H,1,40-42H2,2-5H3,(H,77,78)(H,79,80)(H,70,72,75)(H2,69,71,73,74)/b25-7-,56-44-.
What are the key properties of 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[2-(2-carboxyphenyl)sulfanylphenyl]methylamino]-4-[[(3Z,5Z)-2,3-dimethylocta-3,5,7-trien-4-yl]amino]quinazolin-6-yl]benzoic acid?
2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[2-(2-carboxyphenyl)sulfanylphenyl]methylamino]-4-[[(3Z,5Z)-2,3-dimethylocta-3,5,7-trien-4-yl]amino]quinazolin-6-yl]benzoic acid has a molecular weight of 1133.41 g/mol, XLogP of 16.59, 23 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[2-(2-carboxyphenyl)sulfanylphenyl]methylamino]-4-[[(3Z,5Z)-2,3-dimethylocta-3,5,7-trien-4-yl]amino]quinazolin-6-yl]benzoic acid is sourced from PubChem (CID 143177782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).