N-[5-amino-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-fluoroprop-2-enamide;2,2,2-trifluoroacetic acid

C17H24F4N4O4 — CID 174239933

IUPACN-[5-amino-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-fluoroprop-2-enamide;2,2,2-trifluoroacetic acid
SMILESC=C(F)C(=O)Nc1cc(N)c(OC)cc1N(C)CCN(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23FN4O2.C2HF3O2/c1-10(16)15(21)18-12-8-11(17)14(22-5)9-13(12)20(4)7-6-19(2)3;3-2(4,5)1(6)7/h8-9H,1,6-7,17H2,2-5H3,(H,18,21);(H,6,7)
InChIKeyAVAINUOLKNJSJZ-UHFFFAOYSA-N
MW424.40 g/mol
LogP2.33
Rot. Bonds7

About N-[5-amino-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-fluoroprop-2-enamide;2,2,2-trifluoroacetic acid

N-[5-amino-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-fluoroprop-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 174239933) has the molecular formula C17H24F4N4O4 and a molecular weight of 424.40 g/mol. Its IUPAC name is N-[5-amino-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-fluoroprop-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[5-amino-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-fluoroprop-2-enamide;2,2,2-trifluoroacetic acid
PubChem CID174239933
Molecular FormulaC17H24F4N4O4
Molecular Weight424.40 g/mol
Exact Mass424.17
IUPAC NameN-[5-amino-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-fluoroprop-2-enamide;2,2,2-trifluoroacetic acid
SMILESC=C(F)C(=O)Nc1cc(N)c(OC)cc1N(C)CCN(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23FN4O2.C2HF3O2/c1-10(16)15(21)18-12-8-11(17)14(22-5)9-13(12)20(4)7-6-19(2)3;3-2(4,5)1(6)7/h8-9H,1,6-7,17H2,2-5H3,(H,18,21);(H,6,7)
InChIKeyAVAINUOLKNJSJZ-UHFFFAOYSA-N
XLogP2.33
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(trifluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide
CID 138705129
N-[5-[[4-[4-(dimethylamino)benzoyl]-2-pyridinyl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
CID 155045355
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-oxo-1-[4-(trifluoromethyl)phenyl]-3-(1,1,1-trifluoropropan-2-yl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]-2-fluoroprop-2-enamide
CID 178145808
N-[5-[(4-aminopyrimidin-2-yl)amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 130196997
tert-butyl N-[5-amino-2-(2,2-difluoroethoxy)-4-[2-(dimethylamino)ethyl-methylamino]phenyl]carbamate
CID 146503843
2-(4-amino-2-fluoro-5-methoxy-N-methylanilino)acetic acid
CID 107259139
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-morpholin-4-ylbenzoyl)-2-pyridinyl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
CID 155045345
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 130197351
tert-butyl N-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]carbamate;tert-butyl N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]carbamate;tert-butyl N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate;tert-butyl N-(4-fluoro-2-methoxy-5-nitrophenyl)carbamate;3-chloropropanoyl chloride;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;methanol;hydrochloride
CID 157092727
1-N-[3-(dimethylamino)propyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine
CID 63695499
methyl 3-(5-acetamido-4-amino-2-methoxy-N-methylanilino)propanoate
CID 155150487
tert-butyl N-[3-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate
CID 163289087

Frequently Asked Questions

What is the IUPAC name of N-[5-amino-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-fluoroprop-2-enamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[5-amino-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-fluoroprop-2-enamide;2,2,2-trifluoroacetic acid (CID 174239933) is N-[5-amino-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-fluoroprop-2-enamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[5-amino-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-fluoroprop-2-enamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[5-amino-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-fluoroprop-2-enamide;2,2,2-trifluoroacetic acid is C=C(F)C(=O)Nc1cc(N)c(OC)cc1N(C)CCN(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of N-[5-amino-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-fluoroprop-2-enamide;2,2,2-trifluoroacetic acid?
The InChIKey is AVAINUOLKNJSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN4O2.C2HF3O2/c1-10(16)15(21)18-12-8-11(17)14(22-5)9-13(12)20(4)7-6-19(2)3;3-2(4,5)1(6)7/h8-9H,1,6-7,17H2,2-5H3,(H,18,21);(H,6,7).
What are the key properties of N-[5-amino-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-fluoroprop-2-enamide;2,2,2-trifluoroacetic acid?
N-[5-amino-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-fluoroprop-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 424.40 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-amino-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-fluoroprop-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174239933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).