[4-[2-[[2-[2-(acetyloxymethyl)phenyl]sulfanyl-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]-2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate

C72H68N8O5S2 — CID 143177669

About [4-[2-[[2-[2-(acetyloxymethyl)phenyl]sulfanyl-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]-2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate

[4-[2-[[2-[2-(acetyloxymethyl)phenyl]sulfanyl-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]-2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate (PubChem CID 143177669) has the molecular formula C72H68N8O5S2 and a molecular weight of 1189.52 g/mol. Its IUPAC name is [4-[2-[[2-[2-(acetyloxymethyl)phenyl]sulfanyl-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]-2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate.

Molecular Properties

• Compound Name: [4-[2-[[2-[2-(acetyloxymethyl)phenyl]sulfanyl-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]-2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate
• PubChem CID: 143177669
• Molecular Formula: C72H68N8O5S2
• Molecular Weight: 1189.52 g/mol
• Exact Mass: 1188.48
• IUPAC Name: [4-[2-[[2-[2-(acetyloxymethyl)phenyl]sulfanyl-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]-2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate
• SMILES: COc1ccc(N(Cc2ccccc2)c2nc(NCc3ccccc3Sc3cc(-c4ccc5nc(NCC6(C)CC=CC=C6Sc6ccccc6COC(C)=O)nc(Nc6ccccc6C(C)C)c5c4)ccc3COC(C)=O)nc3ccccc23)cc1
• InChI: InChI=1S/C72H68N8O5S2/c1-47(2)58-24-12-14-26-61(58)75-68-60-40-51(33-38-63(60)77-71(78-68)74-46-72(5)39-19-18-30-67(72)87-65-29-17-11-23-54(65)44-84-48(3)81)52-31-32-55(45-85-49(4)82)66(41-52)86-64-28-16-10-22-53(64)42-73-70-76-62-27-15-13-25-59(62)69(79-70)80(43-50-20-8-7-9-21-50)56-34-36-57(83-6)37-35-56/h7-38,40-41,47H,39,42-46H2,1-6H3,(H,73,76,79)(H2,74,75,77,78)
• InChIKey: IFEOJYHPMJKQBH-UHFFFAOYSA-N
• XLogP: 17.40
• TPSA: 152.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1189.52
LogP ≤ 5	17.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[2-[2-(acetyloxymethyl)phenyl]sulfanyl-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]-2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate?

The IUPAC name of [4-[2-[[2-[2-(acetyloxymethyl)phenyl]sulfanyl-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]-2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate (CID 143177669) is [4-[2-[[2-[2-(acetyloxymethyl)phenyl]sulfanyl-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]-2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate.

What is the SMILES notation for [4-[2-[[2-[2-(acetyloxymethyl)phenyl]sulfanyl-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]-2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate?

The canonical SMILES for [4-[2-[[2-[2-(acetyloxymethyl)phenyl]sulfanyl-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]-2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate is COc1ccc(N(Cc2ccccc2)c2nc(NCc3ccccc3Sc3cc(-c4ccc5nc(NCC6(C)CC=CC=C6Sc6ccccc6COC(C)=O)nc(Nc6ccccc6C(C)C)c5c4)ccc3COC(C)=O)nc3ccccc23)cc1.

What is the InChIKey of [4-[2-[[2-[2-(acetyloxymethyl)phenyl]sulfanyl-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]-2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate?

The InChIKey is IFEOJYHPMJKQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H68N8O5S2/c1-47(2)58-24-12-14-26-61(58)75-68-60-40-51(33-38-63(60)77-71(78-68)74-46-72(5)39-19-18-30-67(72)87-65-29-17-11-23-54(65)44-84-48(3)81)52-31-32-55(45-85-49(4)82)66(41-52)86-64-28-16-10-22-53(64)42-73-70-76-62-27-15-13-25-59(62)69(79-70)80(43-50-20-8-7-9-21-50)56-34-36-57(83-6)37-35-56/h7-38,40-41,47H,39,42-46H2,1-6H3,(H,73,76,79)(H2,74,75,77,78).

What are the key properties of [4-[2-[[2-[2-(acetyloxymethyl)phenyl]sulfanyl-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]-2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate?

[4-[2-[[2-[2-(acetyloxymethyl)phenyl]sulfanyl-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]-2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate has a molecular weight of 1189.52 g/mol, XLogP of 17.40, 23 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[2-[2-(acetyloxymethyl)phenyl]sulfanyl-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]-2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate is sourced from PubChem (CID 143177669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).