2-[(2-chloro-2-fluoroacetyl)amino]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]benzamide

C23H15Cl2F2N5O2 — CID 142342734

IUPAC2-[(2-chloro-2-fluoroacetyl)amino]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]benzamide
SMILESO=C(Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)c1ccccc1NC(=O)C(F)Cl
InChIInChI=1S/C23H15Cl2F2N5O2/c24-16-10-13(5-7-17(16)26)30-21-15-9-12(6-8-18(15)28-11-29-21)31-22(33)14-3-1-2-4-19(14)32-23(34)20(25)27/h1-11,20H,(H,31,33)(H,32,34)(H,28,29,30)
InChIKeyJJJGVSHUMPKSHU-UHFFFAOYSA-N
MW502.31 g/mol
LogP5.89
Rot. Bonds6

About 2-[(2-chloro-2-fluoroacetyl)amino]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]benzamide

2-[(2-chloro-2-fluoroacetyl)amino]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]benzamide (PubChem CID 142342734) has the molecular formula C23H15Cl2F2N5O2 and a molecular weight of 502.31 g/mol. Its IUPAC name is 2-[(2-chloro-2-fluoroacetyl)amino]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]benzamide.

Molecular Properties

Compound Name2-[(2-chloro-2-fluoroacetyl)amino]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]benzamide
PubChem CID142342734
Molecular FormulaC23H15Cl2F2N5O2
Molecular Weight502.31 g/mol
Exact Mass501.06
IUPAC Name2-[(2-chloro-2-fluoroacetyl)amino]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]benzamide
SMILESO=C(Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)c1ccccc1NC(=O)C(F)Cl
InChIInChI=1S/C23H15Cl2F2N5O2/c24-16-10-13(5-7-17(16)26)30-21-15-9-12(6-8-18(15)28-11-29-21)31-22(33)14-3-1-2-4-19(14)32-23(34)20(25)27/h1-11,20H,(H,31,33)(H,32,34)(H,28,29,30)
InChIKeyJJJGVSHUMPKSHU-UHFFFAOYSA-N
XLogP5.89
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.31
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-methylpentanamide
CID 134827853
[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea
CID 127048977
2-chloro-N-[2-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]-2-fluoroacetamide;4-methylphenol
CID 142342837
N-(3-chloro-4-fluorophenyl)quinazolin-4-amine
CID 725409
N-(3-chloro-4-fluorophenyl)-6-phenylselanylquinazolin-4-amine
CID 88532585
5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid
CID 57177273
(E)-5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid
CID 18176225
4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;hydrochloride
CID 21217673
methyl 2-[[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19146268
4-N-(3-chloro-4-fluorophenyl)-6-N-[(3,4-difluorophenyl)methyl]quinazoline-4,6-diamine
CID 156755708
N-(3-chloro-4-fluorophenyl)-6-[4-chloro-3-(methylamino)phenyl]quinazolin-4-amine;formaldehyde
CID 142344379
1-[3-[[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547514

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-2-fluoroacetyl)amino]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]benzamide?
The IUPAC name of 2-[(2-chloro-2-fluoroacetyl)amino]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]benzamide (CID 142342734) is 2-[(2-chloro-2-fluoroacetyl)amino]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]benzamide.
What is the SMILES notation for 2-[(2-chloro-2-fluoroacetyl)amino]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]benzamide?
The canonical SMILES for 2-[(2-chloro-2-fluoroacetyl)amino]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]benzamide is O=C(Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)c1ccccc1NC(=O)C(F)Cl.
What is the InChIKey of 2-[(2-chloro-2-fluoroacetyl)amino]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]benzamide?
The InChIKey is JJJGVSHUMPKSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2F2N5O2/c24-16-10-13(5-7-17(16)26)30-21-15-9-12(6-8-18(15)28-11-29-21)31-22(33)14-3-1-2-4-19(14)32-23(34)20(25)27/h1-11,20H,(H,31,33)(H,32,34)(H,28,29,30).
What are the key properties of 2-[(2-chloro-2-fluoroacetyl)amino]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]benzamide?
2-[(2-chloro-2-fluoroacetyl)amino]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]benzamide has a molecular weight of 502.31 g/mol, XLogP of 5.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-2-fluoroacetyl)amino]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]benzamide is sourced from PubChem (CID 142342734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).