1-[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-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethyl]urea

C62H86Cl2N18O10 — CID 118934007

IUPAC1-[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-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethyl]urea
SMILESNC(N)=Nc1nc(-c2ccc(N3CCN(CCOCCOCCOCCNC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCN4CCN(c5ccc(-c6nc(N=C(N)N)nc7ccc(Cl)cc67)cc5)CC4)CC3)cc2)c2cc(Cl)ccc2n1
InChIInChI=1S/C62H86Cl2N18O10/c63-47-5-11-53-51(43-47)55(75-59(73-53)77-57(65)66)45-1-7-49(8-2-45)81-21-17-79(18-22-81)25-31-89-37-41-91-39-35-87-29-15-71-61(83)69-13-27-85-33-34-86-28-14-70-62(84)72-16-30-88-36-40-92-42-38-90-32-26-80-19-23-82(24-20-80)50-9-3-46(4-10-50)56-52-44-48(64)6-12-54(52)74-60(76-56)78-58(67)68/h1-12,43-44H,13-42H2,(H2,69,71,83)(H2,70,72,84)(H4,65,66,73,75,77)(H4,67,68,74,76,78)
InChIKeyWLEKTJJOQRPTOS-UHFFFAOYSA-N
MW1314.39 g/mol
LogP3.70
Rot. Bonds39

About 1-[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-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethyl]urea

1-[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-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethyl]urea (PubChem CID 118934007) has the molecular formula C62H86Cl2N18O10 and a molecular weight of 1314.39 g/mol. Its IUPAC name is 1-[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-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethyl]urea.

Molecular Properties

Compound Name1-[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-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethyl]urea
PubChem CID118934007
Molecular FormulaC62H86Cl2N18O10
Molecular Weight1314.39 g/mol
Exact Mass1312.62
IUPAC Name1-[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-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethyl]urea
SMILESNC(N)=Nc1nc(-c2ccc(N3CCN(CCOCCOCCOCCNC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCN4CCN(c5ccc(-c6nc(N=C(N)N)nc7ccc(Cl)cc67)cc5)CC4)CC3)cc2)c2cc(Cl)ccc2n1
InChIInChI=1S/C62H86Cl2N18O10/c63-47-5-11-53-51(43-47)55(75-59(73-53)77-57(65)66)45-1-7-49(8-2-45)81-21-17-79(18-22-81)25-31-89-37-41-91-39-35-87-29-15-71-61(83)69-13-27-85-33-34-86-28-14-70-62(84)72-16-30-88-36-40-92-42-38-90-32-26-80-19-23-82(24-20-80)50-9-3-46(4-10-50)56-52-44-48(64)6-12-54(52)74-60(76-56)78-58(67)68/h1-12,43-44H,13-42H2,(H2,69,71,83)(H2,70,72,84)(H4,65,66,73,75,77)(H4,67,68,74,76,78)
InChIKeyWLEKTJJOQRPTOS-UHFFFAOYSA-N
XLogP3.70
TPSA349.42 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds39
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001314.39
LogP ≤ 53.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

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 1-[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-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethyl]urea?
The IUPAC name of 1-[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-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethyl]urea (CID 118934007) is 1-[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-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethyl]urea.
What is the SMILES notation for 1-[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-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethyl]urea?
The canonical SMILES for 1-[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-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethyl]urea is NC(N)=Nc1nc(-c2ccc(N3CCN(CCOCCOCCOCCNC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCN4CCN(c5ccc(-c6nc(N=C(N)N)nc7ccc(Cl)cc67)cc5)CC4)CC3)cc2)c2cc(Cl)ccc2n1.
What is the InChIKey of 1-[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-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethyl]urea?
The InChIKey is WLEKTJJOQRPTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H86Cl2N18O10/c63-47-5-11-53-51(43-47)55(75-59(73-53)77-57(65)66)45-1-7-49(8-2-45)81-21-17-79(18-22-81)25-31-89-37-41-91-39-35-87-29-15-71-61(83)69-13-27-85-33-34-86-28-14-70-62(84)72-16-30-88-36-40-92-42-38-90-32-26-80-19-23-82(24-20-80)50-9-3-46(4-10-50)56-52-44-48(64)6-12-54(52)74-60(76-56)78-58(67)68/h1-12,43-44H,13-42H2,(H2,69,71,83)(H2,70,72,84)(H4,65,66,73,75,77)(H4,67,68,74,76,78).
What are the key properties of 1-[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-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethyl]urea?
1-[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-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethyl]urea has a molecular weight of 1314.39 g/mol, XLogP of 3.70, 39 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethyl]urea is sourced from PubChem (CID 118934007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).