N-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]acetamide

C59H79Cl2N17O8 — CID 134143299

IUPACN-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]acetamide
SMILESCN(CC(=O)NCCOCCOCCOCCN1CCN(c2ccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)cc2)CC1)CC(=O)NCCOCCOCCOCCN1CCN(c2ccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)cc2)CC1
InChIInChI=1S/C59H79Cl2N17O8/c1-74(40-52(79)66-14-26-81-30-34-85-36-32-83-28-24-75-16-20-77(21-17-75)46-8-2-42(3-9-46)54-48-38-44(60)6-12-50(48)68-58(70-54)72-56(62)63)41-53(80)67-15-27-82-31-35-86-37-33-84-29-25-76-18-22-78(23-19-76)47-10-4-43(5-11-47)55-49-39-45(61)7-13-51(49)69-59(71-55)73-57(64)65/h2-13,38-39H,14-37,40-41H2,1H3,(H,66,79)(H,67,80)(H4,62,63,68,70,72)(H4,64,65,69,71,73)
InChIKeyUGXNKFHITRWBQP-UHFFFAOYSA-N
MW1225.30 g/mol
LogP3.23
Rot. Bonds34

About N-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]acetamide

N-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]acetamide (PubChem CID 134143299) has the molecular formula C59H79Cl2N17O8 and a molecular weight of 1225.30 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]acetamide.

Molecular Properties

Compound NameN-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]acetamide
PubChem CID134143299
Molecular FormulaC59H79Cl2N17O8
Molecular Weight1225.30 g/mol
Exact Mass1223.57
IUPAC NameN-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]acetamide
SMILESCN(CC(=O)NCCOCCOCCOCCN1CCN(c2ccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)cc2)CC1)CC(=O)NCCOCCOCCOCCN1CCN(c2ccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)cc2)CC1
InChIInChI=1S/C59H79Cl2N17O8/c1-74(40-52(79)66-14-26-81-30-34-85-36-32-83-28-24-75-16-20-77(21-17-75)46-8-2-42(3-9-46)54-48-38-44(60)6-12-50(48)68-58(70-54)72-56(62)63)41-53(80)67-15-27-82-31-35-86-37-33-84-29-25-76-18-22-78(23-19-76)47-10-4-43(5-11-47)55-49-39-45(61)7-13-51(49)69-59(71-55)73-57(64)65/h2-13,38-39H,14-37,40-41H2,1H3,(H,66,79)(H,67,80)(H4,62,63,68,70,72)(H4,64,65,69,71,73)
InChIKeyUGXNKFHITRWBQP-UHFFFAOYSA-N
XLogP3.23
TPSA310.14 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds34
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001225.30
LogP ≤ 53.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]acetamide?
The IUPAC name of N-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]acetamide (CID 134143299) is N-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]acetamide.
What is the SMILES notation for N-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]acetamide?
The canonical SMILES for N-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]acetamide is CN(CC(=O)NCCOCCOCCOCCN1CCN(c2ccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)cc2)CC1)CC(=O)NCCOCCOCCOCCN1CCN(c2ccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)cc2)CC1.
What is the InChIKey of N-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]acetamide?
The InChIKey is UGXNKFHITRWBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H79Cl2N17O8/c1-74(40-52(79)66-14-26-81-30-34-85-36-32-83-28-24-75-16-20-77(21-17-75)46-8-2-42(3-9-46)54-48-38-44(60)6-12-50(48)68-58(70-54)72-56(62)63)41-53(80)67-15-27-82-31-35-86-37-33-84-29-25-76-18-22-78(23-19-76)47-10-4-43(5-11-47)55-49-39-45(61)7-13-51(49)69-59(71-55)73-57(64)65/h2-13,38-39H,14-37,40-41H2,1H3,(H,66,79)(H,67,80)(H4,62,63,68,70,72)(H4,64,65,69,71,73).
What are the key properties of N-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]acetamide?
N-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]acetamide has a molecular weight of 1225.30 g/mol, XLogP of 3.23, 34 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]acetamide is sourced from PubChem (CID 134143299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).