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

C68H96Cl2N16O13 — CID 134146799

IUPACN-[2-[2-[2-[2-[4-[4-[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-[4-[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(-c2ccc(N3CCN(CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCN4CCN(c5ccc(-c6nc(N=C(N)N)nc7ccc(Cl)cc67)cc5)CC4)CC3)cc2)c2cc(Cl)ccc2n1
InChIInChI=1S/C68H96Cl2N16O13/c69-53-5-11-59-57(49-53)63(79-67(77-59)81-65(71)72)51-1-7-55(8-2-51)85-21-17-83(18-22-85)25-31-93-37-43-97-41-35-91-29-15-75-61(87)13-27-89-33-39-95-45-47-99-48-46-96-40-34-90-28-14-62(88)76-16-30-92-36-42-98-44-38-94-32-26-84-19-23-86(24-20-84)56-9-3-52(4-10-56)64-58-50-54(70)6-12-60(58)78-68(80-64)82-66(73)74/h1-12,49-50H,13-48H2,(H,75,87)(H,76,88)(H4,71,72,77,79,81)(H4,73,74,78,80,82)
InChIKeyVKGQJXGXOKTUGD-UHFFFAOYSA-N
MW1416.52 g/mol
LogP4.16
Rot. Bonds48

About N-[2-[2-[2-[2-[4-[4-[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-[4-[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-[4-[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-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (PubChem CID 134146799) has the molecular formula C68H96Cl2N16O13 and a molecular weight of 1416.52 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]-3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[4-[4-[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-[4-[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-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
PubChem CID134146799
Molecular FormulaC68H96Cl2N16O13
Molecular Weight1416.52 g/mol
Exact Mass1414.67
IUPAC NameN-[2-[2-[2-[2-[4-[4-[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-[4-[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(-c2ccc(N3CCN(CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCN4CCN(c5ccc(-c6nc(N=C(N)N)nc7ccc(Cl)cc67)cc5)CC4)CC3)cc2)c2cc(Cl)ccc2n1
InChIInChI=1S/C68H96Cl2N16O13/c69-53-5-11-59-57(49-53)63(79-67(77-59)81-65(71)72)51-1-7-55(8-2-51)85-21-17-83(18-22-85)25-31-93-37-43-97-41-35-91-29-15-75-61(87)13-27-89-33-39-95-45-47-99-48-46-96-40-34-90-28-14-62(88)76-16-30-92-36-42-98-44-38-94-32-26-84-19-23-86(24-20-84)56-9-3-52(4-10-56)64-58-50-54(70)6-12-60(58)78-68(80-64)82-66(73)74/h1-12,49-50H,13-48H2,(H,75,87)(H,76,88)(H4,71,72,77,79,81)(H4,73,74,78,80,82)
InChIKeyVKGQJXGXOKTUGD-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-[4-[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-[4-[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-[4-[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-[4-[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-[4-[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-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (CID 134146799) is N-[2-[2-[2-[2-[4-[4-[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-[4-[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-[4-[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-[4-[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-[4-[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-[4-[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(-c2ccc(N3CCN(CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCN4CCN(c5ccc(-c6nc(N=C(N)N)nc7ccc(Cl)cc67)cc5)CC4)CC3)cc2)c2cc(Cl)ccc2n1.
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]-3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[4-[4-[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 VKGQJXGXOKTUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H96Cl2N16O13/c69-53-5-11-59-57(49-53)63(79-67(77-59)81-65(71)72)51-1-7-55(8-2-51)85-21-17-83(18-22-85)25-31-93-37-43-97-41-35-91-29-15-75-61(87)13-27-89-33-39-95-45-47-99-48-46-96-40-34-90-28-14-62(88)76-16-30-92-36-42-98-44-38-94-32-26-84-19-23-86(24-20-84)56-9-3-52(4-10-56)64-58-50-54(70)6-12-60(58)78-68(80-64)82-66(73)74/h1-12,49-50H,13-48H2,(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-[4-[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-[4-[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-[4-[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-[4-[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-[4-[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-[4-[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 134146799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).