N-[2-chloro-5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluorophenyl]benzamide;hydrochloride

C23H19Cl2FN4O3 — CID 22732318

IUPACN-[2-chloro-5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluorophenyl]benzamide;hydrochloride
SMILESCOc1cc2ncnc(Nc3cc(NC(=O)c4ccccc4)c(Cl)cc3F)c2cc1OC.Cl
InChIInChI=1S/C23H18ClFN4O3.ClH/c1-31-20-8-14-17(11-21(20)32-2)26-12-27-22(14)28-19-10-18(15(24)9-16(19)25)29-23(30)13-6-4-3-5-7-13;/h3-12H,1-2H3,(H,29,30)(H,26,27,28);1H
InChIKeyHAXNMCKKBYJQGA-UHFFFAOYSA-N
MW489.33 g/mol
LogP5.86
Rot. Bonds6

About N-[2-chloro-5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluorophenyl]benzamide;hydrochloride

N-[2-chloro-5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluorophenyl]benzamide;hydrochloride (PubChem CID 22732318) has the molecular formula C23H19Cl2FN4O3 and a molecular weight of 489.33 g/mol. Its IUPAC name is N-[2-chloro-5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluorophenyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-chloro-5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluorophenyl]benzamide;hydrochloride
PubChem CID22732318
Molecular FormulaC23H19Cl2FN4O3
Molecular Weight489.33 g/mol
Exact Mass488.08
IUPAC NameN-[2-chloro-5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluorophenyl]benzamide;hydrochloride
SMILESCOc1cc2ncnc(Nc3cc(NC(=O)c4ccccc4)c(Cl)cc3F)c2cc1OC.Cl
InChIInChI=1S/C23H18ClFN4O3.ClH/c1-31-20-8-14-17(11-21(20)32-2)26-12-27-22(14)28-19-10-18(15(24)9-16(19)25)29-23(30)13-6-4-3-5-7-13;/h3-12H,1-2H3,(H,29,30)(H,26,27,28);1H
InChIKeyHAXNMCKKBYJQGA-UHFFFAOYSA-N
XLogP5.86
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.33
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(6-methoxy-7-propoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 59295374
3-chloro-N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 162673382
[2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-phenylmethanone
CID 18967638
2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]-N-phenylbenzamide
CID 18967578
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine;hydrochloride
CID 22478265
N-[(4-anilino-7-methoxyquinazolin-6-yl)carbamoyl]benzamide
CID 141449293
N-(2-fluoro-4-phenoxyphenyl)-6,7-dimethoxyquinazolin-4-amine
CID 122628529
[4-(2-fluoro-4-methyl-5-phenylmethoxyanilino)-6-methoxyquinazolin-7-yl] acetate
CID 21260312
[4-fluoro-5-[(6-methoxy-7-phenylmethoxyquinazolin-4-yl)amino]-2-methylphenyl] methyl carbonate
CID 22624931
N-(6,7-dimethoxyquinazolin-4-yl)-3-hydroxybenzamide
CID 174885558
[4-(5-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl] acetate
CID 173197249
4-cyano-N-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 22732246

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluorophenyl]benzamide;hydrochloride?
The IUPAC name of N-[2-chloro-5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluorophenyl]benzamide;hydrochloride (CID 22732318) is N-[2-chloro-5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluorophenyl]benzamide;hydrochloride.
What is the SMILES notation for N-[2-chloro-5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluorophenyl]benzamide;hydrochloride?
The canonical SMILES for N-[2-chloro-5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluorophenyl]benzamide;hydrochloride is COc1cc2ncnc(Nc3cc(NC(=O)c4ccccc4)c(Cl)cc3F)c2cc1OC.Cl.
What is the InChIKey of N-[2-chloro-5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluorophenyl]benzamide;hydrochloride?
The InChIKey is HAXNMCKKBYJQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O3.ClH/c1-31-20-8-14-17(11-21(20)32-2)26-12-27-22(14)28-19-10-18(15(24)9-16(19)25)29-23(30)13-6-4-3-5-7-13;/h3-12H,1-2H3,(H,29,30)(H,26,27,28);1H.
What are the key properties of N-[2-chloro-5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluorophenyl]benzamide;hydrochloride?
N-[2-chloro-5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluorophenyl]benzamide;hydrochloride has a molecular weight of 489.33 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluorophenyl]benzamide;hydrochloride is sourced from PubChem (CID 22732318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).