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

C28H30F4N8O2 — CID 117076484

IUPACN-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCCN1CCN(c2cc(F)cc(-c3ccnc(Nc4ccc(-n5nc(C)nc5C)cc4)n3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29FN8.C2HF3O2/c1-4-33-11-13-34(14-12-33)24-16-20(15-21(27)17-24)25-9-10-28-26(31-25)30-22-5-7-23(8-6-22)35-19(3)29-18(2)32-35;3-2(4,5)1(6)7/h5-10,15-17H,4,11-14H2,1-3H3,(H,28,30,31);(H,6,7)
InChIKeyKWEGKEBMMWEUED-UHFFFAOYSA-N
MW586.59 g/mol
LogP5.00
Rot. Bonds6

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

N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117076484) has the molecular formula C28H30F4N8O2 and a molecular weight of 586.59 g/mol. Its IUPAC name is N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]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-(4-ethylpiperazin-1-yl)-5-fluorophenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID117076484
Molecular FormulaC28H30F4N8O2
Molecular Weight586.59 g/mol
Exact Mass586.24
IUPAC NameN-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCCN1CCN(c2cc(F)cc(-c3ccnc(Nc4ccc(-n5nc(C)nc5C)cc4)n3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29FN8.C2HF3O2/c1-4-33-11-13-34(14-12-33)24-16-20(15-21(27)17-24)25-9-10-28-26(31-25)30-22-5-7-23(8-6-22)35-19(3)29-18(2)32-35;3-2(4,5)1(6)7/h5-10,15-17H,4,11-14H2,1-3H3,(H,28,30,31);(H,6,7)
InChIKeyKWEGKEBMMWEUED-UHFFFAOYSA-N
XLogP5.00
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.59
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]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-(4-ethylpiperazin-1-yl)-5-fluorophenyl]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-(4-ethylpiperazin-1-yl)-5-fluorophenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 117076484) is N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]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-(4-ethylpiperazin-1-yl)-5-fluorophenyl]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-(4-ethylpiperazin-1-yl)-5-fluorophenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is CCN1CCN(c2cc(F)cc(-c3ccnc(Nc4ccc(-n5nc(C)nc5C)cc4)n3)c2)CC1.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-(4-ethylpiperazin-1-yl)-5-fluorophenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is KWEGKEBMMWEUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8.C2HF3O2/c1-4-33-11-13-34(14-12-33)24-16-20(15-21(27)17-24)25-9-10-28-26(31-25)30-22-5-7-23(8-6-22)35-19(3)29-18(2)32-35;3-2(4,5)1(6)7/h5-10,15-17H,4,11-14H2,1-3H3,(H,28,30,31);(H,6,7).
What are the key properties of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 586.59 g/mol, XLogP of 5.00, 6 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-(4-ethylpiperazin-1-yl)-5-fluorophenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).