N-[4-(azetidin-1-yl)-2-(2-fluorophenyl)quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide

C28H25ClFN5O3 — CID 177344951

IUPACN-[4-(azetidin-1-yl)-2-(2-fluorophenyl)quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide
SMILESCOCC(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc3c(N4CCC4)nc(-c4ccccc4F)nc3c2)c1
InChIInChI=1S/C28H25ClFN5O3/c1-38-16-25(36)31-15-17-7-10-22(29)21(13-17)28(37)32-18-8-9-20-24(14-18)33-26(19-5-2-3-6-23(19)30)34-27(20)35-11-4-12-35/h2-3,5-10,13-14H,4,11-12,15-16H2,1H3,(H,31,36)(H,32,37)
InChIKeyCXINOCFXSORMLD-UHFFFAOYSA-N
MW533.99 g/mol
LogP4.81
Rot. Bonds8

About N-[4-(azetidin-1-yl)-2-(2-fluorophenyl)quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide

N-[4-(azetidin-1-yl)-2-(2-fluorophenyl)quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide (PubChem CID 177344951) has the molecular formula C28H25ClFN5O3 and a molecular weight of 533.99 g/mol. Its IUPAC name is N-[4-(azetidin-1-yl)-2-(2-fluorophenyl)quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-[4-(azetidin-1-yl)-2-(2-fluorophenyl)quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide
PubChem CID177344951
Molecular FormulaC28H25ClFN5O3
Molecular Weight533.99 g/mol
Exact Mass533.16
IUPAC NameN-[4-(azetidin-1-yl)-2-(2-fluorophenyl)quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide
SMILESCOCC(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc3c(N4CCC4)nc(-c4ccccc4F)nc3c2)c1
InChIInChI=1S/C28H25ClFN5O3/c1-38-16-25(36)31-15-17-7-10-22(29)21(13-17)28(37)32-18-8-9-20-24(14-18)33-26(19-5-2-3-6-23(19)30)34-27(20)35-11-4-12-35/h2-3,5-10,13-14H,4,11-12,15-16H2,1H3,(H,31,36)(H,32,37)
InChIKeyCXINOCFXSORMLD-UHFFFAOYSA-N
XLogP4.81
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.99
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(azetidin-1-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide
CID 177344827
N-[4-(azetidin-1-yl)-2-(2-methylphenyl)quinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide
CID 177344923
N-[4-(azetidin-1-yl)-2-phenylquinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide
CID 177344701
N-[4-(azetidin-1-yl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-7-yl]-2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]benzamide
CID 177344890
N-[4-(azetidin-1-yl)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]-2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 177344831
2-chloro-5-[[(2-methoxyacetyl)amino]methyl]-N-[4-(methylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide
CID 177344937
2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]-N-[4-(methylamino)-2-(2-methylphenyl)quinazolin-7-yl]benzamide
CID 177344824
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide;hydrochloride
CID 177344920
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(methylamino)quinazolin-7-yl]benzamide;hydrochloride
CID 177344918
2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]-N-[4-(methylamino)-2-phenylquinazolin-7-yl]benzamide
CID 177344929
2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[3-(trifluoromethoxy)phenyl]quinazolin-7-yl]benzamide
CID 177344777
2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]-5-[(3,3,3-trifluoropropanoylamino)methyl]benzamide
CID 177344641

Frequently Asked Questions

What is the IUPAC name of N-[4-(azetidin-1-yl)-2-(2-fluorophenyl)quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide?
The IUPAC name of N-[4-(azetidin-1-yl)-2-(2-fluorophenyl)quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide (CID 177344951) is N-[4-(azetidin-1-yl)-2-(2-fluorophenyl)quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide.
What is the SMILES notation for N-[4-(azetidin-1-yl)-2-(2-fluorophenyl)quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide?
The canonical SMILES for N-[4-(azetidin-1-yl)-2-(2-fluorophenyl)quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide is COCC(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc3c(N4CCC4)nc(-c4ccccc4F)nc3c2)c1.
What is the InChIKey of N-[4-(azetidin-1-yl)-2-(2-fluorophenyl)quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide?
The InChIKey is CXINOCFXSORMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN5O3/c1-38-16-25(36)31-15-17-7-10-22(29)21(13-17)28(37)32-18-8-9-20-24(14-18)33-26(19-5-2-3-6-23(19)30)34-27(20)35-11-4-12-35/h2-3,5-10,13-14H,4,11-12,15-16H2,1H3,(H,31,36)(H,32,37).
What are the key properties of N-[4-(azetidin-1-yl)-2-(2-fluorophenyl)quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide?
N-[4-(azetidin-1-yl)-2-(2-fluorophenyl)quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide has a molecular weight of 533.99 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azetidin-1-yl)-2-(2-fluorophenyl)quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide is sourced from PubChem (CID 177344951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).