2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(4-fluorophenyl)-4-(methylamino)quinazolin-7-yl]benzamide

C28H26Cl2FN5O2 — CID 177344807

IUPAC2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(4-fluorophenyl)-4-(methylamino)quinazolin-7-yl]benzamide
SMILESCNc1nc(-c2ccc(F)cc2)nc2cc(NC(=O)c3c(Cl)ccc(CNC(=O)C(C)(C)C)c3Cl)ccc12
InChIInChI=1S/C28H26Cl2FN5O2/c1-28(2,3)27(38)33-14-16-7-12-20(29)22(23(16)30)26(37)34-18-10-11-19-21(13-18)35-24(36-25(19)32-4)15-5-8-17(31)9-6-15/h5-13H,14H2,1-4H3,(H,33,38)(H,34,37)(H,32,35,36)
InChIKeyFVNGUTXSTHUQLB-UHFFFAOYSA-N
MW554.45 g/mol
LogP6.70
Rot. Bonds6

About 2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(4-fluorophenyl)-4-(methylamino)quinazolin-7-yl]benzamide

2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(4-fluorophenyl)-4-(methylamino)quinazolin-7-yl]benzamide (PubChem CID 177344807) has the molecular formula C28H26Cl2FN5O2 and a molecular weight of 554.45 g/mol. Its IUPAC name is 2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(4-fluorophenyl)-4-(methylamino)quinazolin-7-yl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(4-fluorophenyl)-4-(methylamino)quinazolin-7-yl]benzamide
PubChem CID177344807
Molecular FormulaC28H26Cl2FN5O2
Molecular Weight554.45 g/mol
Exact Mass553.14
IUPAC Name2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(4-fluorophenyl)-4-(methylamino)quinazolin-7-yl]benzamide
SMILESCNc1nc(-c2ccc(F)cc2)nc2cc(NC(=O)c3c(Cl)ccc(CNC(=O)C(C)(C)C)c3Cl)ccc12
InChIInChI=1S/C28H26Cl2FN5O2/c1-28(2,3)27(38)33-14-16-7-12-20(29)22(23(16)30)26(37)34-18-10-11-19-21(13-18)35-24(36-25(19)32-4)15-5-8-17(31)9-6-15/h5-13H,14H2,1-4H3,(H,33,38)(H,34,37)(H,32,35,36)
InChIKeyFVNGUTXSTHUQLB-UHFFFAOYSA-N
XLogP6.70
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.45
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[2-(3,4-dichlorophenyl)-4-(methylamino)quinazolin-7-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 177344673
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4-(methylamino)quinazolin-7-yl]benzamide
CID 177344655
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
5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-(trifluoromethyl)benzamide
CID 177344715
2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]benzoic acid
CID 58483267
2-chloro-5-[[(2-methoxyacetyl)amino]methyl]-N-[4-(methylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide
CID 177344937
2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]-5-[(3,3,3-trifluoropropanoylamino)methyl]benzamide
CID 177344641
5-(aminomethyl)-2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide
CID 177344616
6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[3-(3-fluorophenyl)-4-oxophthalazin-6-yl]benzamide
CID 71569989
N-(3-chloro-4-fluorophenyl)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-6-fluoro-1H-benzimidazole-5-carboxamide
CID 56837368
2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]-N-[4-(methylamino)-2-(2-methylphenyl)quinazolin-7-yl]benzamide
CID 177344824

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(4-fluorophenyl)-4-(methylamino)quinazolin-7-yl]benzamide?
The IUPAC name of 2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(4-fluorophenyl)-4-(methylamino)quinazolin-7-yl]benzamide (CID 177344807) is 2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(4-fluorophenyl)-4-(methylamino)quinazolin-7-yl]benzamide.
What is the SMILES notation for 2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(4-fluorophenyl)-4-(methylamino)quinazolin-7-yl]benzamide?
The canonical SMILES for 2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(4-fluorophenyl)-4-(methylamino)quinazolin-7-yl]benzamide is CNc1nc(-c2ccc(F)cc2)nc2cc(NC(=O)c3c(Cl)ccc(CNC(=O)C(C)(C)C)c3Cl)ccc12.
What is the InChIKey of 2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(4-fluorophenyl)-4-(methylamino)quinazolin-7-yl]benzamide?
The InChIKey is FVNGUTXSTHUQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2FN5O2/c1-28(2,3)27(38)33-14-16-7-12-20(29)22(23(16)30)26(37)34-18-10-11-19-21(13-18)35-24(36-25(19)32-4)15-5-8-17(31)9-6-15/h5-13H,14H2,1-4H3,(H,33,38)(H,34,37)(H,32,35,36).
What are the key properties of 2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(4-fluorophenyl)-4-(methylamino)quinazolin-7-yl]benzamide?
2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(4-fluorophenyl)-4-(methylamino)quinazolin-7-yl]benzamide has a molecular weight of 554.45 g/mol, XLogP of 6.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(4-fluorophenyl)-4-(methylamino)quinazolin-7-yl]benzamide is sourced from PubChem (CID 177344807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).