4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

C28H28F3N7 — CID 10301579

IUPAC4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-c2cc(N3CCC(N)CC3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C28H28F3N7/c1-18(19-6-3-2-4-7-19)34-27-33-13-10-24(35-27)23-17-25(38-14-11-22(32)12-15-38)36-37-26(23)20-8-5-9-21(16-20)28(29,30)31/h2-10,13,16-18,22H,11-12,14-15,32H2,1H3,(H,33,34,35)/t18-/m0/s1
InChIKeyGSIJVBYKQNELDT-SFHVURJKSA-N
MW519.58 g/mol
LogP5.72
Rot. Bonds6

About 4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine (PubChem CID 10301579) has the molecular formula C28H28F3N7 and a molecular weight of 519.58 g/mol. Its IUPAC name is 4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
PubChem CID10301579
Molecular FormulaC28H28F3N7
Molecular Weight519.58 g/mol
Exact Mass519.24
IUPAC Name4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-c2cc(N3CCC(N)CC3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C28H28F3N7/c1-18(19-6-3-2-4-7-19)34-27-33-13-10-24(35-27)23-17-25(38-14-11-22(32)12-15-38)36-37-26(23)20-8-5-9-21(16-20)28(29,30)31/h2-10,13,16-18,22H,11-12,14-15,32H2,1H3,(H,33,34,35)/t18-/m0/s1
InChIKeyGSIJVBYKQNELDT-SFHVURJKSA-N
XLogP5.72
TPSA92.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The IUPAC name of 4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine (CID 10301579) is 4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The canonical SMILES for 4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is C[C@H](Nc1nccc(-c2cc(N3CCC(N)CC3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.
What is the InChIKey of 4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The InChIKey is GSIJVBYKQNELDT-SFHVURJKSA-N. The full InChI is InChI=1S/C28H28F3N7/c1-18(19-6-3-2-4-7-19)34-27-33-13-10-24(35-27)23-17-25(38-14-11-22(32)12-15-38)36-37-26(23)20-8-5-9-21(16-20)28(29,30)31/h2-10,13,16-18,22H,11-12,14-15,32H2,1H3,(H,33,34,35)/t18-/m0/s1.
What are the key properties of 4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine has a molecular weight of 519.58 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is sourced from PubChem (CID 10301579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).