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-[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]ethoxy]ethoxy]propanamide

C72H104Cl2N16O15 — CID 134139297

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-[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]ethoxy]ethoxy]propanamide
SMILESNC(N)=Nc1nc(-c2cccc(N3CCN(CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCN4CCN(c5cccc(-c6nc(N=C(N)N)nc7ccc(Cl)cc67)c5)CC4)CC3)c2)c2cc(Cl)ccc2n1
InChIInChI=1S/C72H104Cl2N16O15/c73-57-7-9-63-61(53-57)67(83-71(81-63)85-69(75)76)55-3-1-5-59(51-55)89-19-15-87(16-20-89)23-29-97-35-41-101-39-33-95-27-13-79-65(91)11-25-93-31-37-99-43-45-103-47-49-105-50-48-104-46-44-100-38-32-94-26-12-66(92)80-14-28-96-34-40-102-42-36-98-30-24-88-17-21-90(22-18-88)60-6-2-4-56(52-60)68-62-54-58(74)8-10-64(62)82-72(84-68)86-70(77)78/h1-10,51-54H,11-50H2,(H,79,91)(H,80,92)(H4,75,76,81,83,85)(H4,77,78,82,84,86)
InChIKeyJUENXYMZJNWYHJ-UHFFFAOYSA-N
MW1504.63 g/mol
LogP4.20
Rot. Bonds54

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-[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]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-[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]ethoxy]ethoxy]propanamide (PubChem CID 134139297) has the molecular formula C72H104Cl2N16O15 and a molecular weight of 1504.63 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-[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]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-[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]ethoxy]ethoxy]propanamide
PubChem CID134139297
Molecular FormulaC72H104Cl2N16O15
Molecular Weight1504.63 g/mol
Exact Mass1502.72
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-[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]ethoxy]ethoxy]propanamide
SMILESNC(N)=Nc1nc(-c2cccc(N3CCN(CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCN4CCN(c5cccc(-c6nc(N=C(N)N)nc7ccc(Cl)cc67)c5)CC4)CC3)c2)c2cc(Cl)ccc2n1
InChIInChI=1S/C72H104Cl2N16O15/c73-57-7-9-63-61(53-57)67(83-71(81-63)85-69(75)76)55-3-1-5-59(51-55)89-19-15-87(16-20-89)23-29-97-35-41-101-39-33-95-27-13-79-65(91)11-25-93-31-37-99-43-45-103-47-49-105-50-48-104-46-44-100-38-32-94-26-12-66(92)80-14-28-96-34-40-102-42-36-98-30-24-88-17-21-90(22-18-88)60-6-2-4-56(52-60)68-62-54-58(74)8-10-64(62)82-72(84-68)86-70(77)78/h1-10,51-54H,11-50H2,(H,79,91)(H,80,92)(H4,75,76,81,83,85)(H4,77,78,82,84,86)
InChIKeyJUENXYMZJNWYHJ-UHFFFAOYSA-N
XLogP4.20
TPSA371.51 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds54
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001504.63
LogP ≤ 54.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

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-[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]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-[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]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-[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]ethoxy]ethoxy]propanamide (CID 134139297) 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-[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]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-[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]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-[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]ethoxy]ethoxy]propanamide is NC(N)=Nc1nc(-c2cccc(N3CCN(CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCC(=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-[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]ethoxy]ethoxy]propanamide?
The InChIKey is JUENXYMZJNWYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H104Cl2N16O15/c73-57-7-9-63-61(53-57)67(83-71(81-63)85-69(75)76)55-3-1-5-59(51-55)89-19-15-87(16-20-89)23-29-97-35-41-101-39-33-95-27-13-79-65(91)11-25-93-31-37-99-43-45-103-47-49-105-50-48-104-46-44-100-38-32-94-26-12-66(92)80-14-28-96-34-40-102-42-36-98-30-24-88-17-21-90(22-18-88)60-6-2-4-56(52-60)68-62-54-58(74)8-10-64(62)82-72(84-68)86-70(77)78/h1-10,51-54H,11-50H2,(H,79,91)(H,80,92)(H4,75,76,81,83,85)(H4,77,78,82,84,86).
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-[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]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-[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]ethoxy]ethoxy]propanamide has a molecular weight of 1504.63 g/mol, XLogP of 4.20, 54 rotatable bonds, 6 hydrogen bond donors, and 25 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-[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]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 134139297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).