[3-[[6-[2-[2-[6-[[3-[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 10582125

IUPAC[3-[[6-[2-[2-[6-[[3-[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)c4cccc(CNCCCCCCNCCSSCCNCCCCCCNCc5cccc(C(=O)N6CCN(c7nc(N)c8cc(OC)c(OC)cc8n7)CC6)c5)c4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C60H84N14O6S2/c1-77-51-37-47-49(39-53(51)79-3)67-59(69-55(47)61)73-29-25-71(26-30-73)57(75)45-17-13-15-43(35-45)41-65-21-11-7-5-9-19-63-23-33-81-82-34-24-64-20-10-6-8-12-22-66-42-44-16-14-18-46(36-44)58(76)72-27-31-74(32-28-72)60-68-50-40-54(80-4)52(78-2)38-48(50)56(62)70-60/h13-18,35-40,63-66H,5-12,19-34,41-42H2,1-4H3,(H2,61,67,69)(H2,62,68,70)
InChIKeyLWYWVWVBCDLOEW-UHFFFAOYSA-N
MW1161.56 g/mol
LogP7.26
Rot. Bonds33

About [3-[[6-[2-[2-[6-[[3-[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

[3-[[6-[2-[2-[6-[[3-[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 10582125) has the molecular formula C60H84N14O6S2 and a molecular weight of 1161.56 g/mol. Its IUPAC name is [3-[[6-[2-[2-[6-[[3-[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[3-[[6-[2-[2-[6-[[3-[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 CID10582125
Molecular FormulaC60H84N14O6S2
Molecular Weight1161.56 g/mol
Exact Mass1160.61
IUPAC Name[3-[[6-[2-[2-[6-[[3-[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)c4cccc(CNCCCCCCNCCSSCCNCCCCCCNCc5cccc(C(=O)N6CCN(c7nc(N)c8cc(OC)c(OC)cc8n7)CC6)c5)c4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C60H84N14O6S2/c1-77-51-37-47-49(39-53(51)79-3)67-59(69-55(47)61)73-29-25-71(26-30-73)57(75)45-17-13-15-43(35-45)41-65-21-11-7-5-9-19-63-23-33-81-82-34-24-64-20-10-6-8-12-22-66-42-44-16-14-18-46(36-44)58(76)72-27-31-74(32-28-72)60-68-50-40-54(80-4)52(78-2)38-48(50)56(62)70-60/h13-18,35-40,63-66H,5-12,19-34,41-42H2,1-4H3,(H2,61,67,69)(H2,62,68,70)
InChIKeyLWYWVWVBCDLOEW-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 [3-[[6-[2-[2-[6-[[3-[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 [3-[[6-[2-[2-[6-[[3-[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 [3-[[6-[2-[2-[6-[[3-[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 10582125) is [3-[[6-[2-[2-[6-[[3-[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 [3-[[6-[2-[2-[6-[[3-[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 [3-[[6-[2-[2-[6-[[3-[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)c4cccc(CNCCCCCCNCCSSCCNCCCCCCNCc5cccc(C(=O)N6CCN(c7nc(N)c8cc(OC)c(OC)cc8n7)CC6)c5)c4)CC3)nc(N)c2cc1OC.
What is the InChIKey of [3-[[6-[2-[2-[6-[[3-[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 LWYWVWVBCDLOEW-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)73-29-25-71(26-30-73)57(75)45-17-13-15-43(35-45)41-65-21-11-7-5-9-19-63-23-33-81-82-34-24-64-20-10-6-8-12-22-66-42-44-16-14-18-46(36-44)58(76)72-27-31-74(32-28-72)60-68-50-40-54(80-4)52(78-2)38-48(50)56(62)70-60/h13-18,35-40,63-66H,5-12,19-34,41-42H2,1-4H3,(H2,61,67,69)(H2,62,68,70).
What are the key properties of [3-[[6-[2-[2-[6-[[3-[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?
[3-[[6-[2-[2-[6-[[3-[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 [3-[[6-[2-[2-[6-[[3-[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 10582125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).