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

C25H19F4N7O2S — CID 117078132

IUPACN-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1nc(C)n(-c2ccc(Nc3nccc(-c4cc(F)cc(-c5nccs5)c4)n3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H18FN7S.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)
InChIKeyKZTJAWWRYTXPAK-UHFFFAOYSA-N
MW557.53 g/mol
LogP5.98
Rot. Bonds5

About N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-thiazol-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-thiazol-2-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117078132) has the molecular formula C25H19F4N7O2S and a molecular weight of 557.53 g/mol. Its IUPAC name is N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-thiazol-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-thiazol-2-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID117078132
Molecular FormulaC25H19F4N7O2S
Molecular Weight557.53 g/mol
Exact Mass557.13
IUPAC NameN-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1nc(C)n(-c2ccc(Nc3nccc(-c4cc(F)cc(-c5nccs5)c4)n3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H18FN7S.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)
InChIKeyKZTJAWWRYTXPAK-UHFFFAOYSA-N
XLogP5.98
TPSA118.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.53
LogP ≤ 55.98
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-thiazol-2-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid with MolForge

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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-thiazol-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-thiazol-2-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 117078132) is N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-thiazol-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-thiazol-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-thiazol-2-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Cc1nc(C)n(-c2ccc(Nc3nccc(-c4cc(F)cc(-c5nccs5)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-thiazol-2-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is KZTJAWWRYTXPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN7S.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-thiazol-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-thiazol-2-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 557.53 g/mol, XLogP of 5.98, 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-thiazol-2-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117078132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).