[4-[2-[[2-[2-(acetyloxymethyl)phenyl]sulfanylphenyl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]-2-[2-[[[4-(N-benzyl-4-methoxyanilino)-8,8a-dihydroquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate

C71H66N8O5S2 — CID 143177619

About [4-[2-[[2-[2-(acetyloxymethyl)phenyl]sulfanylphenyl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]-2-[2-[[[4-(N-benzyl-4-methoxyanilino)-8,8a-dihydroquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate

[4-[2-[[2-[2-(acetyloxymethyl)phenyl]sulfanylphenyl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]-2-[2-[[[4-(N-benzyl-4-methoxyanilino)-8,8a-dihydroquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate (PubChem CID 143177619) has the molecular formula C71H66N8O5S2 and a molecular weight of 1175.49 g/mol. Its IUPAC name is [4-[2-[[2-[2-(acetyloxymethyl)phenyl]sulfanylphenyl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]-2-[2-[[[4-(N-benzyl-4-methoxyanilino)-8,8a-dihydroquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate.

Molecular Properties

• Compound Name: [4-[2-[[2-[2-(acetyloxymethyl)phenyl]sulfanylphenyl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]-2-[2-[[[4-(N-benzyl-4-methoxyanilino)-8,8a-dihydroquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate
• PubChem CID: 143177619
• Molecular Formula: C71H66N8O5S2
• Molecular Weight: 1175.49 g/mol
• Exact Mass: 1174.46
• IUPAC Name: [4-[2-[[2-[2-(acetyloxymethyl)phenyl]sulfanylphenyl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]-2-[2-[[[4-(N-benzyl-4-methoxyanilino)-8,8a-dihydroquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate
• SMILES: COc1ccc(N(Cc2ccccc2)C2=NC(NCc3ccccc3Sc3cc(-c4ccc5nc(NCc6ccccc6Sc6ccccc6COC(C)=O)nc(Nc6ccccc6C(C)C)c5c4)ccc3COC(C)=O)=NC3CC=CC=C23)cc1
• InChI: InChI=1S/C71H66N8O5S2/c1-46(2)58-24-12-14-26-61(58)74-68-60-39-50(33-38-63(60)76-70(77-68)72-41-52-21-9-16-28-64(52)85-66-30-18-11-23-54(66)44-83-47(3)80)51-31-32-55(45-84-48(4)81)67(40-51)86-65-29-17-10-22-53(65)42-73-71-75-62-27-15-13-25-59(62)69(78-71)79(43-49-19-7-6-8-20-49)56-34-36-57(82-5)37-35-56/h6-26,28-40,46,62H,27,41-45H2,1-5H3,(H,73,75)(H2,72,74,76,77)
• InChIKey: OQCDHKHPQXTSRA-UHFFFAOYSA-N
• XLogP: 16.03
• TPSA: 151.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.49
LogP ≤ 5	16.03
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]sulfanylphenyl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]-2-[2-[[[4-(N-benzyl-4-methoxyanilino)-8,8a-dihydroquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate?

The IUPAC name of [4-[2-[[2-[2-(acetyloxymethyl)phenyl]sulfanylphenyl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]-2-[2-[[[4-(N-benzyl-4-methoxyanilino)-8,8a-dihydroquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate (CID 143177619) is [4-[2-[[2-[2-(acetyloxymethyl)phenyl]sulfanylphenyl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]-2-[2-[[[4-(N-benzyl-4-methoxyanilino)-8,8a-dihydroquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate.

What is the SMILES notation for [4-[2-[[2-[2-(acetyloxymethyl)phenyl]sulfanylphenyl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]-2-[2-[[[4-(N-benzyl-4-methoxyanilino)-8,8a-dihydroquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate?

The canonical SMILES for [4-[2-[[2-[2-(acetyloxymethyl)phenyl]sulfanylphenyl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]-2-[2-[[[4-(N-benzyl-4-methoxyanilino)-8,8a-dihydroquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate is COc1ccc(N(Cc2ccccc2)C2=NC(NCc3ccccc3Sc3cc(-c4ccc5nc(NCc6ccccc6Sc6ccccc6COC(C)=O)nc(Nc6ccccc6C(C)C)c5c4)ccc3COC(C)=O)=NC3CC=CC=C23)cc1.

What is the InChIKey of [4-[2-[[2-[2-(acetyloxymethyl)phenyl]sulfanylphenyl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]-2-[2-[[[4-(N-benzyl-4-methoxyanilino)-8,8a-dihydroquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate?

The InChIKey is OQCDHKHPQXTSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H66N8O5S2/c1-46(2)58-24-12-14-26-61(58)74-68-60-39-50(33-38-63(60)76-70(77-68)72-41-52-21-9-16-28-64(52)85-66-30-18-11-23-54(66)44-83-47(3)80)51-31-32-55(45-84-48(4)81)67(40-51)86-65-29-17-10-22-53(65)42-73-71-75-62-27-15-13-25-59(62)69(78-71)79(43-49-19-7-6-8-20-49)56-34-36-57(82-5)37-35-56/h6-26,28-40,46,62H,27,41-45H2,1-5H3,(H,73,75)(H2,72,74,76,77).

What are the key properties of [4-[2-[[2-[2-(acetyloxymethyl)phenyl]sulfanylphenyl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]-2-[2-[[[4-(N-benzyl-4-methoxyanilino)-8,8a-dihydroquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate?

[4-[2-[[2-[2-(acetyloxymethyl)phenyl]sulfanylphenyl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]-2-[2-[[[4-(N-benzyl-4-methoxyanilino)-8,8a-dihydroquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate has a molecular weight of 1175.49 g/mol, XLogP of 16.03, 21 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]sulfanylphenyl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]-2-[2-[[[4-(N-benzyl-4-methoxyanilino)-8,8a-dihydroquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate is sourced from PubChem (CID 143177619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).