[2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[6-[2-(hydroxymethyl)phenyl]sulfanylcyclohexa-1,5-dien-1-yl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]phenyl]methanol

C67H62N8O3S2 — CID 143177692

About [2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[6-[2-(hydroxymethyl)phenyl]sulfanylcyclohexa-1,5-dien-1-yl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]phenyl]methanol

[2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[6-[2-(hydroxymethyl)phenyl]sulfanylcyclohexa-1,5-dien-1-yl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]phenyl]methanol (PubChem CID 143177692) has the molecular formula C67H62N8O3S2 and a molecular weight of 1091.42 g/mol. Its IUPAC name is [2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[6-[2-(hydroxymethyl)phenyl]sulfanylcyclohexa-1,5-dien-1-yl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[6-[2-(hydroxymethyl)phenyl]sulfanylcyclohexa-1,5-dien-1-yl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]phenyl]methanol
• PubChem CID: 143177692
• Molecular Formula: C67H62N8O3S2
• Molecular Weight: 1091.42 g/mol
• Exact Mass: 1090.44
• IUPAC Name: [2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[6-[2-(hydroxymethyl)phenyl]sulfanylcyclohexa-1,5-dien-1-yl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]phenyl]methanol
• SMILES: COc1ccc(N(Cc2ccccc2)c2nc(NCc3ccccc3Sc3cc(-c4ccc5nc(NCC6=CCCC=C6Sc6ccccc6CO)nc(Nc6ccccc6C(C)C)c5c4)ccc3CO)nc3ccccc23)cc1
• InChI: InChI=1S/C67H62N8O3S2/c1-44(2)54-22-10-12-24-57(54)70-64-56-37-46(31-36-59(56)72-66(73-64)68-39-48-19-7-14-26-60(48)79-62-28-16-9-21-50(62)42-76)47-29-30-51(43-77)63(38-47)80-61-27-15-8-20-49(61)40-69-67-71-58-25-13-11-23-55(58)65(74-67)75(41-45-17-5-4-6-18-45)52-32-34-53(78-3)35-33-52/h4-6,8-13,15-38,44,76-77H,7,14,39-43H2,1-3H3,(H,69,71,74)(H2,68,70,72,73)
• InChIKey: RYVMSKUTYMWMOA-UHFFFAOYSA-N
• XLogP: 16.01
• TPSA: 140.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.42
LogP ≤ 5	16.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-[[6-[2-(hydroxymethyl)phenyl]sulfanylcyclohexa-1,5-dien-1-yl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]phenyl]methanol?

The IUPAC name of [2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[6-[2-(hydroxymethyl)phenyl]sulfanylcyclohexa-1,5-dien-1-yl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]phenyl]methanol (CID 143177692) is [2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[6-[2-(hydroxymethyl)phenyl]sulfanylcyclohexa-1,5-dien-1-yl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]phenyl]methanol.

What is the SMILES notation for [2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[6-[2-(hydroxymethyl)phenyl]sulfanylcyclohexa-1,5-dien-1-yl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]phenyl]methanol?

The canonical SMILES for [2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[6-[2-(hydroxymethyl)phenyl]sulfanylcyclohexa-1,5-dien-1-yl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]phenyl]methanol is COc1ccc(N(Cc2ccccc2)c2nc(NCc3ccccc3Sc3cc(-c4ccc5nc(NCC6=CCCC=C6Sc6ccccc6CO)nc(Nc6ccccc6C(C)C)c5c4)ccc3CO)nc3ccccc23)cc1.

What is the InChIKey of [2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[6-[2-(hydroxymethyl)phenyl]sulfanylcyclohexa-1,5-dien-1-yl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]phenyl]methanol?

The InChIKey is RYVMSKUTYMWMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H62N8O3S2/c1-44(2)54-22-10-12-24-57(54)70-64-56-37-46(31-36-59(56)72-66(73-64)68-39-48-19-7-14-26-60(48)79-62-28-16-9-21-50(62)42-76)47-29-30-51(43-77)63(38-47)80-61-27-15-8-20-49(61)40-69-67-71-58-25-13-11-23-55(58)65(74-67)75(41-45-17-5-4-6-18-45)52-32-34-53(78-3)35-33-52/h4-6,8-13,15-38,44,76-77H,7,14,39-43H2,1-3H3,(H,69,71,74)(H2,68,70,72,73).

What are the key properties of [2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[6-[2-(hydroxymethyl)phenyl]sulfanylcyclohexa-1,5-dien-1-yl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]phenyl]methanol?

[2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[6-[2-(hydroxymethyl)phenyl]sulfanylcyclohexa-1,5-dien-1-yl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]phenyl]methanol has a molecular weight of 1091.42 g/mol, XLogP of 16.01, 21 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-[[6-[2-(hydroxymethyl)phenyl]sulfanylcyclohexa-1,5-dien-1-yl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]phenyl]methanol is sourced from PubChem (CID 143177692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).