2-(4-acetylpiperazin-1-yl)-1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone

C29H34ClFN6O4 — CID 11215409

IUPAC2-(4-acetylpiperazin-1-yl)-1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone
SMILESCOc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCC1CCN(C(=O)CN2CCN(C(C)=O)CC2)CC1
InChIInChI=1S/C29H34ClFN6O4/c1-19(38)36-11-9-35(10-12-36)16-28(39)37-7-5-20(6-8-37)17-41-27-15-25-22(14-26(27)40-2)29(33-18-32-25)34-24-4-3-21(30)13-23(24)31/h3-4,13-15,18,20H,5-12,16-17H2,1-2H3,(H,32,33,34)
InChIKeyZLGXMJUMDIQCQX-UHFFFAOYSA-N
MW585.08 g/mol
LogP3.96
Rot. Bonds8

About 2-(4-acetylpiperazin-1-yl)-1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone

2-(4-acetylpiperazin-1-yl)-1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone (PubChem CID 11215409) has the molecular formula C29H34ClFN6O4 and a molecular weight of 585.08 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone
PubChem CID11215409
Molecular FormulaC29H34ClFN6O4
Molecular Weight585.08 g/mol
Exact Mass584.23
IUPAC Name2-(4-acetylpiperazin-1-yl)-1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone
SMILESCOc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCC1CCN(C(=O)CN2CCN(C(C)=O)CC2)CC1
InChIInChI=1S/C29H34ClFN6O4/c1-19(38)36-11-9-35(10-12-36)16-28(39)37-7-5-20(6-8-37)17-41-27-15-25-22(14-26(27)40-2)29(33-18-32-25)34-24-4-3-21(30)13-23(24)31/h3-4,13-15,18,20H,5-12,16-17H2,1-2H3,(H,32,33,34)
InChIKeyZLGXMJUMDIQCQX-UHFFFAOYSA-N
XLogP3.96
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.08
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(4-acetylpiperazin-1-yl)-1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(dimethylamino)ethanone
CID 11156323
4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid
CID 68530871
2-(4-acetylpiperazin-1-yl)-1-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethanone
CID 10008213
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine;tert-butyl 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 158046171
N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]formamide
CID 146180749
[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl] 4-(difluoromethoxymethyl)piperidine-1-carboxylate
CID 134271552
N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10982156
N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]furan-3-carboxamide
CID 166515218
ethyl 4-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxybutanoate
CID 22478301
2-(4-acetylpiperazin-1-yl)-1-[4-[(4-chloro-2-fluoro-N-(6-methoxyquinazolin-7-yl)anilino)oxymethyl]piperidin-1-yl]ethanone
CID 87834150
4-[[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid
CID 69101080
N-(4-chloro-2-fluorophenyl)-7-[(4-cyclopentylmorpholin-2-yl)methoxy]-6-methoxyquinazolin-4-amine
CID 59779528

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone (CID 11215409) is 2-(4-acetylpiperazin-1-yl)-1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone is COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCC1CCN(C(=O)CN2CCN(C(C)=O)CC2)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone?
The InChIKey is ZLGXMJUMDIQCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFN6O4/c1-19(38)36-11-9-35(10-12-36)16-28(39)37-7-5-20(6-8-37)17-41-27-15-25-22(14-26(27)40-2)29(33-18-32-25)34-24-4-3-21(30)13-23(24)31/h3-4,13-15,18,20H,5-12,16-17H2,1-2H3,(H,32,33,34).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone?
2-(4-acetylpiperazin-1-yl)-1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone has a molecular weight of 585.08 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 11215409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).