[4-[[6-[2-[2-[6-[[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenyl]methylamino]hexylamino]ethyldisulfanyl]ethylamino]hexylamino]methyl]phenyl]-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone

C60H84N14O6S2 — CID 10606263

About [4-[[6-[2-[2-[6-[[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenyl]methylamino]hexylamino]ethyldisulfanyl]ethylamino]hexylamino]methyl]phenyl]-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone

[4-[[6-[2-[2-[6-[[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenyl]methylamino]hexylamino]ethyldisulfanyl]ethylamino]hexylamino]methyl]phenyl]-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone (PubChem CID 10606263) has the molecular formula C60H84N14O6S2 and a molecular weight of 1161.56 g/mol. Its IUPAC name is [4-[[6-[2-[2-[6-[[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenyl]methylamino]hexylamino]ethyldisulfanyl]ethylamino]hexylamino]methyl]phenyl]-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[[6-[2-[2-[6-[[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenyl]methylamino]hexylamino]ethyldisulfanyl]ethylamino]hexylamino]methyl]phenyl]-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone
• PubChem CID: 10606263
• Molecular Formula: C60H84N14O6S2
• Molecular Weight: 1161.56 g/mol
• Exact Mass: 1160.61
• IUPAC Name: [4-[[6-[2-[2-[6-[[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenyl]methylamino]hexylamino]ethyldisulfanyl]ethylamino]hexylamino]methyl]phenyl]-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone
• SMILES: COc1cc2nc(N3CCN(C(=O)c4ccc(CNCCCCCCNCCSSCCNCCCCCCNCc5ccc(C(=O)N6CCN(c7nc(N)c8cc(OC)c(OC)cc8n7)CC6)cc5)cc4)CC3)nc(N)c2cc1OC
• InChI: InChI=1S/C60H84N14O6S2/c1-77-51-37-47-49(39-53(51)79-3)67-59(69-55(47)61)73-31-27-71(28-32-73)57(75)45-17-13-43(14-18-45)41-65-23-11-7-5-9-21-63-25-35-81-82-36-26-64-22-10-6-8-12-24-66-42-44-15-19-46(20-16-44)58(76)72-29-33-74(34-30-72)60-68-50-40-54(80-4)52(78-2)38-48(50)56(62)70-60/h13-20,37-40,63-66H,5-12,21-36,41-42H2,1-4H3,(H2,61,67,69)(H2,62,68,70)
• InChIKey: IOEGVBQNHJRVBB-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 235.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 33
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1161.56
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[6-[2-[2-[6-[[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenyl]methylamino]hexylamino]ethyldisulfanyl]ethylamino]hexylamino]methyl]phenyl]-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone?

The IUPAC name of [4-[[6-[2-[2-[6-[[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenyl]methylamino]hexylamino]ethyldisulfanyl]ethylamino]hexylamino]methyl]phenyl]-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone (CID 10606263) is [4-[[6-[2-[2-[6-[[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenyl]methylamino]hexylamino]ethyldisulfanyl]ethylamino]hexylamino]methyl]phenyl]-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone.

What is the SMILES notation for [4-[[6-[2-[2-[6-[[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenyl]methylamino]hexylamino]ethyldisulfanyl]ethylamino]hexylamino]methyl]phenyl]-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone?

The canonical SMILES for [4-[[6-[2-[2-[6-[[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenyl]methylamino]hexylamino]ethyldisulfanyl]ethylamino]hexylamino]methyl]phenyl]-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone is COc1cc2nc(N3CCN(C(=O)c4ccc(CNCCCCCCNCCSSCCNCCCCCCNCc5ccc(C(=O)N6CCN(c7nc(N)c8cc(OC)c(OC)cc8n7)CC6)cc5)cc4)CC3)nc(N)c2cc1OC.

What is the InChIKey of [4-[[6-[2-[2-[6-[[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenyl]methylamino]hexylamino]ethyldisulfanyl]ethylamino]hexylamino]methyl]phenyl]-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone?

The InChIKey is IOEGVBQNHJRVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H84N14O6S2/c1-77-51-37-47-49(39-53(51)79-3)67-59(69-55(47)61)73-31-27-71(28-32-73)57(75)45-17-13-43(14-18-45)41-65-23-11-7-5-9-21-63-25-35-81-82-36-26-64-22-10-6-8-12-24-66-42-44-15-19-46(20-16-44)58(76)72-29-33-74(34-30-72)60-68-50-40-54(80-4)52(78-2)38-48(50)56(62)70-60/h13-20,37-40,63-66H,5-12,21-36,41-42H2,1-4H3,(H2,61,67,69)(H2,62,68,70).

What are the key properties of [4-[[6-[2-[2-[6-[[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenyl]methylamino]hexylamino]ethyldisulfanyl]ethylamino]hexylamino]methyl]phenyl]-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone?

[4-[[6-[2-[2-[6-[[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenyl]methylamino]hexylamino]ethyldisulfanyl]ethylamino]hexylamino]methyl]phenyl]-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone has a molecular weight of 1161.56 g/mol, XLogP of 7.26, 33 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[6-[2-[2-[6-[[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenyl]methylamino]hexylamino]ethyldisulfanyl]ethylamino]hexylamino]methyl]phenyl]-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 10606263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).