2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-fluorophenol;1,4-dimethylpiperazin-2-one

C22H25ClFN5O4 — CID 142852522

IUPAC2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-fluorophenol;1,4-dimethylpiperazin-2-one
SMILESCN1CCN(C)C(=O)C1.COc1cc2ncnc(Nc3ccc(O)c(Cl)c3F)c2cc1OC
InChIInChI=1S/C16H13ClFN3O3.C6H12N2O/c1-23-12-5-8-10(6-13(12)24-2)19-7-20-16(8)21-9-3-4-11(22)14(17)15(9)18;1-7-3-4-8(2)6(9)5-7/h3-7,22H,1-2H3,(H,19,20,21);3-5H2,1-2H3
InChIKeyFPEZKXJJJZPXLU-UHFFFAOYSA-N
MW477.92 g/mol
LogP3.28
Rot. Bonds4

About 2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-fluorophenol;1,4-dimethylpiperazin-2-one

2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-fluorophenol;1,4-dimethylpiperazin-2-one (PubChem CID 142852522) has the molecular formula C22H25ClFN5O4 and a molecular weight of 477.92 g/mol. Its IUPAC name is 2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-fluorophenol;1,4-dimethylpiperazin-2-one.

Molecular Properties

Compound Name2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-fluorophenol;1,4-dimethylpiperazin-2-one
PubChem CID142852522
Molecular FormulaC22H25ClFN5O4
Molecular Weight477.92 g/mol
Exact Mass477.16
IUPAC Name2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-fluorophenol;1,4-dimethylpiperazin-2-one
SMILESCN1CCN(C)C(=O)C1.COc1cc2ncnc(Nc3ccc(O)c(Cl)c3F)c2cc1OC
InChIInChI=1S/C16H13ClFN3O3.C6H12N2O/c1-23-12-5-8-10(6-13(12)24-2)19-7-20-16(8)21-9-3-4-11(22)14(17)15(9)18;1-7-3-4-8(2)6(9)5-7/h3-7,22H,1-2H3,(H,19,20,21);3-5H2,1-2H3
InChIKeyFPEZKXJJJZPXLU-UHFFFAOYSA-N
XLogP3.28
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.92
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-fluorophenol;1,4-dimethylpiperazin-2-one with MolForge

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Related Compounds

4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxamide
CID 142760923
2-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one
CID 146246283
5-[(6,7-dimethoxyquinazolin-4-yl)amino]quinolin-8-ol
CID 15908166
4-[(6,7-dimethoxyquinazolin-4-yl)amino]naphthalen-1-ol
CID 23382229
(E)-3-chloro-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25124396
sodium 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 54767761
4-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazoline-4,6-diamine;hydrochloride
CID 174765218
1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-methylprop-2-en-1-one
CID 25127390
1-[2-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyethyl]pyrrolidin-2-one
CID 18753416
1-[(3R,4S)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-fluoropiperidin-1-yl]prop-2-en-1-one;hydrochloride
CID 162325377
(Z)-4-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid
CID 59404865
1-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]pyrrolidin-1-yl]ethanone
CID 59371214

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-fluorophenol;1,4-dimethylpiperazin-2-one?
The IUPAC name of 2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-fluorophenol;1,4-dimethylpiperazin-2-one (CID 142852522) is 2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-fluorophenol;1,4-dimethylpiperazin-2-one.
What is the SMILES notation for 2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-fluorophenol;1,4-dimethylpiperazin-2-one?
The canonical SMILES for 2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-fluorophenol;1,4-dimethylpiperazin-2-one is CN1CCN(C)C(=O)C1.COc1cc2ncnc(Nc3ccc(O)c(Cl)c3F)c2cc1OC.
What is the InChIKey of 2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-fluorophenol;1,4-dimethylpiperazin-2-one?
The InChIKey is FPEZKXJJJZPXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O3.C6H12N2O/c1-23-12-5-8-10(6-13(12)24-2)19-7-20-16(8)21-9-3-4-11(22)14(17)15(9)18;1-7-3-4-8(2)6(9)5-7/h3-7,22H,1-2H3,(H,19,20,21);3-5H2,1-2H3.
What are the key properties of 2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-fluorophenol;1,4-dimethylpiperazin-2-one?
2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-fluorophenol;1,4-dimethylpiperazin-2-one has a molecular weight of 477.92 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-fluorophenol;1,4-dimethylpiperazin-2-one is sourced from PubChem (CID 142852522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).