N-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide

C68H96Cl2N16O13 — CID 134147709

IUPACN-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
SMILESNC(N)=Nc1nc(-c2cccc(N3CCN(CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCN4CCN(c5cccc(-c6nc(N=C(N)N)nc7ccc(Cl)cc67)c5)CC4)CC3)c2)c2cc(Cl)ccc2n1
InChIInChI=1S/C68H96Cl2N16O13/c69-53-7-9-59-57(49-53)63(79-67(77-59)81-65(71)72)51-3-1-5-55(47-51)85-19-15-83(16-20-85)23-29-93-35-41-97-39-33-91-27-13-75-61(87)11-25-89-31-37-95-43-45-99-46-44-96-38-32-90-26-12-62(88)76-14-28-92-34-40-98-42-36-94-30-24-84-17-21-86(22-18-84)56-6-2-4-52(48-56)64-58-50-54(70)8-10-60(58)78-68(80-64)82-66(73)74/h1-10,47-50H,11-46H2,(H,75,87)(H,76,88)(H4,71,72,77,79,81)(H4,73,74,78,80,82)
InChIKeyXSXGLPWIFIVMPW-UHFFFAOYSA-N
MW1416.52 g/mol
LogP4.16
Rot. Bonds48

About N-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide

N-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (PubChem CID 134147709) has the molecular formula C68H96Cl2N16O13 and a molecular weight of 1416.52 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide.

Molecular Properties

Compound NameN-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
PubChem CID134147709
Molecular FormulaC68H96Cl2N16O13
Molecular Weight1416.52 g/mol
Exact Mass1414.67
IUPAC NameN-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
SMILESNC(N)=Nc1nc(-c2cccc(N3CCN(CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCN4CCN(c5cccc(-c6nc(N=C(N)N)nc7ccc(Cl)cc67)c5)CC4)CC3)c2)c2cc(Cl)ccc2n1
InChIInChI=1S/C68H96Cl2N16O13/c69-53-7-9-59-57(49-53)63(79-67(77-59)81-65(71)72)51-3-1-5-55(47-51)85-19-15-83(16-20-85)23-29-93-35-41-97-39-33-91-27-13-75-61(87)11-25-89-31-37-95-43-45-99-46-44-96-38-32-90-26-12-62(88)76-14-28-92-34-40-98-42-36-94-30-24-84-17-21-86(22-18-84)56-6-2-4-52(48-56)64-58-50-54(70)8-10-60(58)78-68(80-64)82-66(73)74/h1-10,47-50H,11-46H2,(H,75,87)(H,76,88)(H4,71,72,77,79,81)(H4,73,74,78,80,82)
InChIKeyXSXGLPWIFIVMPW-UHFFFAOYSA-N
XLogP4.16
TPSA353.05 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds48
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001416.52
LogP ≤ 54.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

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-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The IUPAC name of N-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (CID 134147709) is N-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide.
What is the SMILES notation for N-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The canonical SMILES for N-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is NC(N)=Nc1nc(-c2cccc(N3CCN(CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCN4CCN(c5cccc(-c6nc(N=C(N)N)nc7ccc(Cl)cc67)c5)CC4)CC3)c2)c2cc(Cl)ccc2n1.
What is the InChIKey of N-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The InChIKey is XSXGLPWIFIVMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H96Cl2N16O13/c69-53-7-9-59-57(49-53)63(79-67(77-59)81-65(71)72)51-3-1-5-55(47-51)85-19-15-83(16-20-85)23-29-93-35-41-97-39-33-91-27-13-75-61(87)11-25-89-31-37-95-43-45-99-46-44-96-38-32-90-26-12-62(88)76-14-28-92-34-40-98-42-36-94-30-24-84-17-21-86(22-18-84)56-6-2-4-52(48-56)64-58-50-54(70)8-10-60(58)78-68(80-64)82-66(73)74/h1-10,47-50H,11-46H2,(H,75,87)(H,76,88)(H4,71,72,77,79,81)(H4,73,74,78,80,82).
What are the key properties of N-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
N-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide has a molecular weight of 1416.52 g/mol, XLogP of 4.16, 48 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 134147709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).