2-(4-ethylpiperazin-1-yl)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione

C24H29N5O5 — CID 11648430

IUPAC2-(4-ethylpiperazin-1-yl)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione
SMILESCCN1CCN(C2=CC(=O)C(Nc3ncnc4cc(OCCOC)c(OC)cc34)=CC2=O)CC1
InChIInChI=1S/C24H29N5O5/c1-4-28-5-7-29(8-6-28)19-14-20(30)18(12-21(19)31)27-24-16-11-22(33-3)23(34-10-9-32-2)13-17(16)25-15-26-24/h11-15H,4-10H2,1-3H3,(H,25,26,27)
InChIKeyVZJKXXJUTFHHOB-UHFFFAOYSA-N
MW467.53 g/mol
LogP1.63
Rot. Bonds9

About 2-(4-ethylpiperazin-1-yl)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione

2-(4-ethylpiperazin-1-yl)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione (PubChem CID 11648430) has the molecular formula C24H29N5O5 and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-(4-ethylpiperazin-1-yl)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(4-ethylpiperazin-1-yl)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione
PubChem CID11648430
Molecular FormulaC24H29N5O5
Molecular Weight467.53 g/mol
Exact Mass467.22
IUPAC Name2-(4-ethylpiperazin-1-yl)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione
SMILESCCN1CCN(C2=CC(=O)C(Nc3ncnc4cc(OCCOC)c(OC)cc34)=CC2=O)CC1
InChIInChI=1S/C24H29N5O5/c1-4-28-5-7-29(8-6-28)19-14-20(30)18(12-21(19)31)27-24-16-11-22(33-3)23(34-10-9-32-2)13-17(16)25-15-26-24/h11-15H,4-10H2,1-3H3,(H,25,26,27)
InChIKeyVZJKXXJUTFHHOB-UHFFFAOYSA-N
XLogP1.63
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione
CID 11553614
2-[(6,7-dimethoxyquinazolin-4-yl)amino]-5-piperidin-1-ylcyclohexa-2,5-diene-1,4-dione
CID 11668355
2-bromo-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione
CID 11704732
4-[4-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]oxybenzenesulfonamide
CID 11584517
2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-(3-phenylprop-2-ynoxy)cyclohexa-2,5-diene-1,4-dione
CID 11656019
2-(1,3-benzodioxol-5-ylmethoxy)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione
CID 11562471
1-[4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-3,6-dioxocyclohexen-1-yl]piperidine-4-carboxylic acid
CID 90717190
6-methoxy-7-(2-methoxyethoxy)-N-(2,3,5-trimethoxyphenyl)quinazolin-4-amine
CID 11517241
4-N-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]benzene-1,4-diamine
CID 171420006
2-[2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-(2-methylaziridin-1-yl)phenyl]cyclohexa-2,5-diene-1,4-dione
CID 87870945
N-(4-chlorophenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
CID 139073723
N-[4-[(6-methoxy-7-propoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 59295374

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperazin-1-yl)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(4-ethylpiperazin-1-yl)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione (CID 11648430) is 2-(4-ethylpiperazin-1-yl)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(4-ethylpiperazin-1-yl)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(4-ethylpiperazin-1-yl)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione is CCN1CCN(C2=CC(=O)C(Nc3ncnc4cc(OCCOC)c(OC)cc34)=CC2=O)CC1.
What is the InChIKey of 2-(4-ethylpiperazin-1-yl)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is VZJKXXJUTFHHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5/c1-4-28-5-7-29(8-6-28)19-14-20(30)18(12-21(19)31)27-24-16-11-22(33-3)23(34-10-9-32-2)13-17(16)25-15-26-24/h11-15H,4-10H2,1-3H3,(H,25,26,27).
What are the key properties of 2-(4-ethylpiperazin-1-yl)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione?
2-(4-ethylpiperazin-1-yl)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 467.53 g/mol, XLogP of 1.63, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpiperazin-1-yl)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11648430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).