[2-[[6-[2-[2-[6-[[2-[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 10630100

IUPAC[2-[[6-[2-[2-[6-[[2-[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
SMILESCOc1cc2nc(N3CCN(C(=O)c4ccccc4CNCCCCCCNCCSSCCNCCCCCCNCc4ccccc4C(=O)N4CCN(c5nc(N)c6cc(OC)c(OC)cc6n5)CC4)CC3)nc(N)c2cc1OC
InChIInChI=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)45-19-11-9-17-43(45)41-65-23-15-7-5-13-21-63-25-35-81-82-36-26-64-22-14-6-8-16-24-66-42-44-18-10-12-20-46(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/h9-12,17-20,37-40,63-66H,5-8,13-16,21-36,41-42H2,1-4H3,(H2,61,67,69)(H2,62,68,70)
InChIKeyGVZOLVBSXHMQGQ-UHFFFAOYSA-N
MW1161.56 g/mol
LogP7.26
Rot. Bonds33

About [2-[[6-[2-[2-[6-[[2-[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

[2-[[6-[2-[2-[6-[[2-[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 10630100) has the molecular formula C60H84N14O6S2 and a molecular weight of 1161.56 g/mol. Its IUPAC name is [2-[[6-[2-[2-[6-[[2-[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[2-[[6-[2-[2-[6-[[2-[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 CID10630100
Molecular FormulaC60H84N14O6S2
Molecular Weight1161.56 g/mol
Exact Mass1160.61
IUPAC Name[2-[[6-[2-[2-[6-[[2-[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
SMILESCOc1cc2nc(N3CCN(C(=O)c4ccccc4CNCCCCCCNCCSSCCNCCCCCCNCc4ccccc4C(=O)N4CCN(c5nc(N)c6cc(OC)c(OC)cc6n5)CC4)CC3)nc(N)c2cc1OC
InChIInChI=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)45-19-11-9-17-43(45)41-65-23-15-7-5-13-21-63-25-35-81-82-36-26-64-22-14-6-8-16-24-66-42-44-18-10-12-20-46(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/h9-12,17-20,37-40,63-66H,5-8,13-16,21-36,41-42H2,1-4H3,(H2,61,67,69)(H2,62,68,70)
InChIKeyGVZOLVBSXHMQGQ-UHFFFAOYSA-N
XLogP7.26
TPSA235.74 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds33
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001161.56
LogP ≤ 57.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [2-[[6-[2-[2-[6-[[2-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[6-[2-[2-[6-[[2-[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 [2-[[6-[2-[2-[6-[[2-[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 10630100) is [2-[[6-[2-[2-[6-[[2-[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 [2-[[6-[2-[2-[6-[[2-[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 [2-[[6-[2-[2-[6-[[2-[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)c4ccccc4CNCCCCCCNCCSSCCNCCCCCCNCc4ccccc4C(=O)N4CCN(c5nc(N)c6cc(OC)c(OC)cc6n5)CC4)CC3)nc(N)c2cc1OC.
What is the InChIKey of [2-[[6-[2-[2-[6-[[2-[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 GVZOLVBSXHMQGQ-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)45-19-11-9-17-43(45)41-65-23-15-7-5-13-21-63-25-35-81-82-36-26-64-22-14-6-8-16-24-66-42-44-18-10-12-20-46(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/h9-12,17-20,37-40,63-66H,5-8,13-16,21-36,41-42H2,1-4H3,(H2,61,67,69)(H2,62,68,70).
What are the key properties of [2-[[6-[2-[2-[6-[[2-[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?
[2-[[6-[2-[2-[6-[[2-[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 [2-[[6-[2-[2-[6-[[2-[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 10630100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).