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

C25H29ClFN5O3 — CID 11156323

IUPAC1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(dimethylamino)ethanone
SMILESCOc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCC1CCN(C(=O)CN(C)C)CC1
InChIInChI=1S/C25H29ClFN5O3/c1-31(2)13-24(33)32-8-6-16(7-9-32)14-35-23-12-21-18(11-22(23)34-3)25(29-15-28-21)30-20-5-4-17(26)10-19(20)27/h4-5,10-12,15-16H,6-9,13-14H2,1-3H3,(H,28,29,30)
InChIKeyILOFHIKOHSYOMT-UHFFFAOYSA-N
MW501.99 g/mol
LogP4.35
Rot. Bonds8

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

1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 11156323) has the molecular formula C25H29ClFN5O3 and a molecular weight of 501.99 g/mol. Its IUPAC name is 1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(dimethylamino)ethanone
PubChem CID11156323
Molecular FormulaC25H29ClFN5O3
Molecular Weight501.99 g/mol
Exact Mass501.19
IUPAC Name1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(dimethylamino)ethanone
SMILESCOc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCC1CCN(C(=O)CN(C)C)CC1
InChIInChI=1S/C25H29ClFN5O3/c1-31(2)13-24(33)32-8-6-16(7-9-32)14-35-23-12-21-18(11-22(23)34-3)25(29-15-28-21)30-20-5-4-17(26)10-19(20)27/h4-5,10-12,15-16H,6-9,13-14H2,1-3H3,(H,28,29,30)
InChIKeyILOFHIKOHSYOMT-UHFFFAOYSA-N
XLogP4.35
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.99
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-(4-acetylpiperazin-1-yl)-1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone
CID 11215409
4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid
CID 68530871
N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]formamide
CID 146180749
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
[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
N-(4-chloro-2-fluorophenyl)-7-[(4-cyclopentylmorpholin-2-yl)methoxy]-6-methoxyquinazolin-4-amine
CID 59779528
N-(4-chloro-2-fluorophenyl)-7-(2-ethylsulfonylethoxy)-6-methoxyquinazolin-4-amine
CID 18753444
4-[[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid
CID 69101080
1-[2-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyethyl]pyrrolidin-2-one
CID 18753416

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(dimethylamino)ethanone (CID 11156323) is 1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(dimethylamino)ethanone is COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCC1CCN(C(=O)CN(C)C)CC1.
What is the InChIKey of 1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The InChIKey is ILOFHIKOHSYOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN5O3/c1-31(2)13-24(33)32-8-6-16(7-9-32)14-35-23-12-21-18(11-22(23)34-3)25(29-15-28-21)30-20-5-4-17(26)10-19(20)27/h4-5,10-12,15-16H,6-9,13-14H2,1-3H3,(H,28,29,30).
What are the key properties of 1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(dimethylamino)ethanone?
1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 501.99 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 11156323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).