N-[6-(3-amino-2,6-difluorophenyl)quinazolin-2-yl]-2,2-dimethylpropanamide;3-fluoro-5-(trifluoromethyl)benzenethiol;molecular hydrogen;dihydrate

C26H30F6N4O3S — CID 156833043

IUPACN-[6-(3-amino-2,6-difluorophenyl)quinazolin-2-yl]-2,2-dimethylpropanamide;3-fluoro-5-(trifluoromethyl)benzenethiol;molecular hydrogen;dihydrate
SMILESCC(C)(C)C(=O)Nc1ncc2cc(-c3c(F)ccc(N)c3F)ccc2n1.Fc1cc(S)cc(C(F)(F)F)c1.O.O.[H][H].[H][H]
InChIInChI=1S/C19H18F2N4O.C7H4F4S.2H2O.2H2/c1-19(2,3)17(26)25-18-23-9-11-8-10(4-7-14(11)24-18)15-12(20)5-6-13(22)16(15)21;8-5-1-4(7(9,10)11)2-6(12)3-5;;;;/h4-9H,22H2,1-3H3,(H,23,24,25,26);1-3,12H;2*1H2;2*1H
InChIKeyVJLZEHPSSPYIQV-UHFFFAOYSA-N
MW592.61 g/mol
LogP6.12
Rot. Bonds2

About N-[6-(3-amino-2,6-difluorophenyl)quinazolin-2-yl]-2,2-dimethylpropanamide;3-fluoro-5-(trifluoromethyl)benzenethiol;molecular hydrogen;dihydrate

N-[6-(3-amino-2,6-difluorophenyl)quinazolin-2-yl]-2,2-dimethylpropanamide;3-fluoro-5-(trifluoromethyl)benzenethiol;molecular hydrogen;dihydrate (PubChem CID 156833043) has the molecular formula C26H30F6N4O3S and a molecular weight of 592.61 g/mol. Its IUPAC name is N-[6-(3-amino-2,6-difluorophenyl)quinazolin-2-yl]-2,2-dimethylpropanamide;3-fluoro-5-(trifluoromethyl)benzenethiol;molecular hydrogen;dihydrate.

Molecular Properties

Compound NameN-[6-(3-amino-2,6-difluorophenyl)quinazolin-2-yl]-2,2-dimethylpropanamide;3-fluoro-5-(trifluoromethyl)benzenethiol;molecular hydrogen;dihydrate
PubChem CID156833043
Molecular FormulaC26H30F6N4O3S
Molecular Weight592.61 g/mol
Exact Mass592.19
IUPAC NameN-[6-(3-amino-2,6-difluorophenyl)quinazolin-2-yl]-2,2-dimethylpropanamide;3-fluoro-5-(trifluoromethyl)benzenethiol;molecular hydrogen;dihydrate
SMILESCC(C)(C)C(=O)Nc1ncc2cc(-c3c(F)ccc(N)c3F)ccc2n1.Fc1cc(S)cc(C(F)(F)F)c1.O.O.[H][H].[H][H]
InChIInChI=1S/C19H18F2N4O.C7H4F4S.2H2O.2H2/c1-19(2,3)17(26)25-18-23-9-11-8-10(4-7-14(11)24-18)15-12(20)5-6-13(22)16(15)21;8-5-1-4(7(9,10)11)2-6(12)3-5;;;;/h4-9H,22H2,1-3H3,(H,23,24,25,26);1-3,12H;2*1H2;2*1H
InChIKeyVJLZEHPSSPYIQV-UHFFFAOYSA-N
XLogP6.12
TPSA143.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.61
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[6-[2,6-difluoro-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]quinazolin-2-yl]-2,2-dimethylpropanamide
CID 156832942
N-[6-[3-[(3-chloro-4-fluorophenyl)sulfonylamino]-2,6-difluorophenyl]quinazolin-2-yl]-2,2-dimethylpropanamide
CID 156833144
2,4-difluoro-3-(2-methylquinazolin-6-yl)aniline
CID 156832887
2,4-difluoro-3-(2-methylquinazolin-6-yl)aniline;ethane
CID 156832886
N-[6-[3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,6-difluorophenyl]quinazolin-2-yl]-2,2-dimethylpropanamide
CID 156833152
2-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 175850295
1-[4-(2-aminoquinazolin-6-yl)-3-methylphenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]urea
CID 69464242
2-fluoro-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 58829062
2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]aniline
CID 137425224
methyl 6-(3-amino-2,6-difluorophenyl)imidazo[1,5-a]pyridine-1-carboxylate
CID 164593825
2-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
CID 58829805
[(1S,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]carbamic acid
CID 118036580

Frequently Asked Questions

What is the IUPAC name of N-[6-(3-amino-2,6-difluorophenyl)quinazolin-2-yl]-2,2-dimethylpropanamide;3-fluoro-5-(trifluoromethyl)benzenethiol;molecular hydrogen;dihydrate?
The IUPAC name of N-[6-(3-amino-2,6-difluorophenyl)quinazolin-2-yl]-2,2-dimethylpropanamide;3-fluoro-5-(trifluoromethyl)benzenethiol;molecular hydrogen;dihydrate (CID 156833043) is N-[6-(3-amino-2,6-difluorophenyl)quinazolin-2-yl]-2,2-dimethylpropanamide;3-fluoro-5-(trifluoromethyl)benzenethiol;molecular hydrogen;dihydrate.
What is the SMILES notation for N-[6-(3-amino-2,6-difluorophenyl)quinazolin-2-yl]-2,2-dimethylpropanamide;3-fluoro-5-(trifluoromethyl)benzenethiol;molecular hydrogen;dihydrate?
The canonical SMILES for N-[6-(3-amino-2,6-difluorophenyl)quinazolin-2-yl]-2,2-dimethylpropanamide;3-fluoro-5-(trifluoromethyl)benzenethiol;molecular hydrogen;dihydrate is CC(C)(C)C(=O)Nc1ncc2cc(-c3c(F)ccc(N)c3F)ccc2n1.Fc1cc(S)cc(C(F)(F)F)c1.O.O.[H][H].[H][H].
What is the InChIKey of N-[6-(3-amino-2,6-difluorophenyl)quinazolin-2-yl]-2,2-dimethylpropanamide;3-fluoro-5-(trifluoromethyl)benzenethiol;molecular hydrogen;dihydrate?
The InChIKey is VJLZEHPSSPYIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O.C7H4F4S.2H2O.2H2/c1-19(2,3)17(26)25-18-23-9-11-8-10(4-7-14(11)24-18)15-12(20)5-6-13(22)16(15)21;8-5-1-4(7(9,10)11)2-6(12)3-5;;;;/h4-9H,22H2,1-3H3,(H,23,24,25,26);1-3,12H;2*1H2;2*1H.
What are the key properties of N-[6-(3-amino-2,6-difluorophenyl)quinazolin-2-yl]-2,2-dimethylpropanamide;3-fluoro-5-(trifluoromethyl)benzenethiol;molecular hydrogen;dihydrate?
N-[6-(3-amino-2,6-difluorophenyl)quinazolin-2-yl]-2,2-dimethylpropanamide;3-fluoro-5-(trifluoromethyl)benzenethiol;molecular hydrogen;dihydrate has a molecular weight of 592.61 g/mol, XLogP of 6.12, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-amino-2,6-difluorophenyl)quinazolin-2-yl]-2,2-dimethylpropanamide;3-fluoro-5-(trifluoromethyl)benzenethiol;molecular hydrogen;dihydrate is sourced from PubChem (CID 156833043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).