N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-oxazol-2-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C25H19F4N7O3 — CID 117078128

IUPACN-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-oxazol-2-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1nc(C)n(-c2ccc(Nc3nccc(-c4cc(F)cc(-c5ncco5)c4)n3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H18FN7O.C2HF3O2/c1-14-27-15(2)31(30-14)20-5-3-19(4-6-20)28-23-26-8-7-21(29-23)16-11-17(13-18(24)12-16)22-25-9-10-32-22;3-2(4,5)1(6)7/h3-13H,1-2H3,(H,26,28,29);(H,6,7)
InChIKeyWLGXJUJJWLSPJN-UHFFFAOYSA-N
MW541.47 g/mol
LogP5.51
Rot. Bonds5

About N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-oxazol-2-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-oxazol-2-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117078128) has the molecular formula C25H19F4N7O3 and a molecular weight of 541.47 g/mol. Its IUPAC name is N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-oxazol-2-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-oxazol-2-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID117078128
Molecular FormulaC25H19F4N7O3
Molecular Weight541.47 g/mol
Exact Mass541.15
IUPAC NameN-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-oxazol-2-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1nc(C)n(-c2ccc(Nc3nccc(-c4cc(F)cc(-c5ncco5)c4)n3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H18FN7O.C2HF3O2/c1-14-27-15(2)31(30-14)20-5-3-19(4-6-20)28-23-26-8-7-21(29-23)16-11-17(13-18(24)12-16)22-25-9-10-32-22;3-2(4,5)1(6)7/h3-13H,1-2H3,(H,26,28,29);(H,6,7)
InChIKeyWLGXJUJJWLSPJN-UHFFFAOYSA-N
XLogP5.51
TPSA131.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.47
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-oxazol-2-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-(2-(2-fluoro-3-(trifluoromethyl)phenyl)oxazol-4-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 11633622
N-(2-(4-fluoro-3-(trifluoromethyl)phenyl)oxazol-4-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 11719192
(2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]-3-methylbutanoic acid
CID 90446466
N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1,3-oxazol-2-yl)-4-(trifluoromethyl)benzamide
CID 118392507
Ethyl 4-[7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]pyridine-2-carboxylate
CID 46883540
N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(1,3-oxazol-2-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid
CID 117078375
methyl 4,6-diamino-2-(1-(2-fluorobenzyl)-5-(oxazol-2-yl)-1H-pyrazol-3-yl)pyrimidin-5-yl(methyl)carbamate
CID 68109065
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]acetamide
CID 68111967
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 68112000
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]benzamide
CID 68642211
2-[1-[(2-Fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine
CID 68642259
methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate
CID 68642340

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-oxazol-2-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-oxazol-2-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 117078128) is N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-oxazol-2-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-oxazol-2-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-oxazol-2-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Cc1nc(C)n(-c2ccc(Nc3nccc(-c4cc(F)cc(-c5ncco5)c4)n3)cc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-oxazol-2-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is WLGXJUJJWLSPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN7O.C2HF3O2/c1-14-27-15(2)31(30-14)20-5-3-19(4-6-20)28-23-26-8-7-21(29-23)16-11-17(13-18(24)12-16)22-25-9-10-32-22;3-2(4,5)1(6)7/h3-13H,1-2H3,(H,26,28,29);(H,6,7).
What are the key properties of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-oxazol-2-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-oxazol-2-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 541.47 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-oxazol-2-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117078128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).