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

C115H97Cl3F12N22OS2 — CID 159275989

IUPAC4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;4-[6-(benzenesulfinyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;N-[(1S)-1-phenylethyl]-4-[6-phenylsulfanyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine;N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine;trihydrochloride
SMILESC[C@H](Nc1nccc(-c2cc(-c3ccccc3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.C[C@H](Nc1nccc(-c2cc(N3CCC(N)CC3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.C[C@H](Nc1nccc(-c2cc(S(=O)c3ccccc3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.C[C@H](Nc1nccc(-c2cc(Sc3ccccc3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.Cl.Cl.Cl
InChIInChI=1S/C29H22F3N5OS.C29H22F3N5S.C29H22F3N5.C28H28F3N7.3ClH/c1-19(20-9-4-2-5-10-20)34-28-33-16-15-25(35-28)24-18-26(39(38)23-13-6-3-7-14-23)36-37-27(24)21-11-8-12-22(17-21)29(30,31)32;1-19(20-9-4-2-5-10-20)34-28-33-16-15-25(35-28)24-18-26(38-23-13-6-3-7-14-23)36-37-27(24)21-11-8-12-22(17-21)29(30,31)32;1-19(20-9-4-2-5-10-20)34-28-33-16-15-25(35-28)24-18-26(21-11-6-3-7-12-21)36-37-27(24)22-13-8-14-23(17-22)29(30,31)32;1-18(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;;;/h2-19H,1H3,(H,33,34,35);2-19H,1H3,(H,33,34,35);2-19H,1H3,(H,33,34,35);2-10,13,16-18,22H,11-12,14-15,32H2,1H3,(H,33,34,35);3*1H/t19-,39?;2*19-;18-;;;/m0000.../s1
InChIKeySITCNBIZGUOSLZ-NBLMUNQASA-N
MW2201.66 g/mol
LogP29.35
Rot. Bonds26

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

4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;4-[6-(benzenesulfinyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;N-[(1S)-1-phenylethyl]-4-[6-phenylsulfanyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine;N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine;trihydrochloride (PubChem CID 159275989) has the molecular formula C115H97Cl3F12N22OS2 and a molecular weight of 2201.66 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;4-[6-(benzenesulfinyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;N-[(1S)-1-phenylethyl]-4-[6-phenylsulfanyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine;N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine;trihydrochloride.

Molecular Properties

Compound Name4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;4-[6-(benzenesulfinyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;N-[(1S)-1-phenylethyl]-4-[6-phenylsulfanyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine;N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine;trihydrochloride
PubChem CID159275989
Molecular FormulaC115H97Cl3F12N22OS2
Molecular Weight2201.66 g/mol
Exact Mass2198.65
IUPAC Name4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;4-[6-(benzenesulfinyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;N-[(1S)-1-phenylethyl]-4-[6-phenylsulfanyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine;N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine;trihydrochloride
SMILESC[C@H](Nc1nccc(-c2cc(-c3ccccc3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.C[C@H](Nc1nccc(-c2cc(N3CCC(N)CC3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.C[C@H](Nc1nccc(-c2cc(S(=O)c3ccccc3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.C[C@H](Nc1nccc(-c2cc(Sc3ccccc3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.Cl.Cl.Cl
InChIInChI=1S/C29H22F3N5OS.C29H22F3N5S.C29H22F3N5.C28H28F3N7.3ClH/c1-19(20-9-4-2-5-10-20)34-28-33-16-15-25(35-28)24-18-26(39(38)23-13-6-3-7-14-23)36-37-27(24)21-11-8-12-22(17-21)29(30,31)32;1-19(20-9-4-2-5-10-20)34-28-33-16-15-25(35-28)24-18-26(38-23-13-6-3-7-14-23)36-37-27(24)21-11-8-12-22(17-21)29(30,31)32;1-19(20-9-4-2-5-10-20)34-28-33-16-15-25(35-28)24-18-26(21-11-6-3-7-12-21)36-37-27(24)22-13-8-14-23(17-22)29(30,31)32;1-18(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;;;/h2-19H,1H3,(H,33,34,35);2-19H,1H3,(H,33,34,35);2-19H,1H3,(H,33,34,35);2-10,13,16-18,22H,11-12,14-15,32H2,1H3,(H,33,34,35);3*1H/t19-,39?;2*19-;18-;;;/m0000.../s1
InChIKeySITCNBIZGUOSLZ-NBLMUNQASA-N
XLogP29.35
TPSA300.69 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002201.66
LogP ≤ 529.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

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

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Related Compounds

4-[6-(benzenesulfinyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 9850410
(s)-5-[2-(1-Phenylethylamino)pyrimidin-4-yl]-3-(phenylsulfanyl)-6-(3-trifluoromethylphenyl)pyridazine
CID 10186704
4-[6-(benzenesulfinyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18176610
N-(1-phenylethyl)-4-[6-phenylsulfanyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
CID 18176624
4-[6-[4-(benzenesulfinyl)phenyl]-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 59083718
N-[(1S)-1-phenylethyl]-4-[6-(4-phenylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
CID 59083719
(s)-5-[2-(1-Phenylethylamino)pyrimidin-4-yl]-3-(phenylsulfinyl)-6-(3-trifluoromethylphenyl)pyridazine
CID 70025237
6-(1-Methylpiperidin-4-yl)-4-(2-methylsulfanylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine;6-(1-methylpiperidin-4-yl)-4-(2-methylsulfonylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine
CID 90922617
3-(2-methylperoxysulfanylpyrimidin-4-yl)-6-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]pyridazine;4-[6-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]-N-(1-phenylethyl)pyrimidin-2-amine;(1S)-1-phenylethanamine
CID 157624600
6-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine;bis(4-(2-methylsulfanylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine);(1S)-1-phenylethanamine;N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
CID 158637112
4-[6-[4-(benzenesulfinyl)phenyl]-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;benzenethiol;4-[6-(4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;N-[(1S)-1-phenylethyl]-4-[6-(4-phenylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
CID 158689588
4-[6-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 159356502

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;4-[6-(benzenesulfinyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;N-[(1S)-1-phenylethyl]-4-[6-phenylsulfanyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine;N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine;trihydrochloride?
The IUPAC name of 4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;4-[6-(benzenesulfinyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;N-[(1S)-1-phenylethyl]-4-[6-phenylsulfanyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine;N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine;trihydrochloride (CID 159275989) is 4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;4-[6-(benzenesulfinyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;N-[(1S)-1-phenylethyl]-4-[6-phenylsulfanyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine;N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine;trihydrochloride.
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;4-[6-(benzenesulfinyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;N-[(1S)-1-phenylethyl]-4-[6-phenylsulfanyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine;N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine;trihydrochloride?
The canonical SMILES for 4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;4-[6-(benzenesulfinyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;N-[(1S)-1-phenylethyl]-4-[6-phenylsulfanyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine;N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine;trihydrochloride is C[C@H](Nc1nccc(-c2cc(-c3ccccc3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.C[C@H](Nc1nccc(-c2cc(N3CCC(N)CC3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.C[C@H](Nc1nccc(-c2cc(S(=O)c3ccccc3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.C[C@H](Nc1nccc(-c2cc(Sc3ccccc3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.Cl.Cl.Cl.
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;4-[6-(benzenesulfinyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;N-[(1S)-1-phenylethyl]-4-[6-phenylsulfanyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine;N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine;trihydrochloride?
The InChIKey is SITCNBIZGUOSLZ-NBLMUNQASA-N. The full InChI is InChI=1S/C29H22F3N5OS.C29H22F3N5S.C29H22F3N5.C28H28F3N7.3ClH/c1-19(20-9-4-2-5-10-20)34-28-33-16-15-25(35-28)24-18-26(39(38)23-13-6-3-7-14-23)36-37-27(24)21-11-8-12-22(17-21)29(30,31)32;1-19(20-9-4-2-5-10-20)34-28-33-16-15-25(35-28)24-18-26(38-23-13-6-3-7-14-23)36-37-27(24)21-11-8-12-22(17-21)29(30,31)32;1-19(20-9-4-2-5-10-20)34-28-33-16-15-25(35-28)24-18-26(21-11-6-3-7-12-21)36-37-27(24)22-13-8-14-23(17-22)29(30,31)32;1-18(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;;;/h2-19H,1H3,(H,33,34,35);2-19H,1H3,(H,33,34,35);2-19H,1H3,(H,33,34,35);2-10,13,16-18,22H,11-12,14-15,32H2,1H3,(H,33,34,35);3*1H/t19-,39?;2*19-;18-;;;/m0000.../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-(benzenesulfinyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;N-[(1S)-1-phenylethyl]-4-[6-phenylsulfanyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine;N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine;trihydrochloride?
4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;4-[6-(benzenesulfinyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;N-[(1S)-1-phenylethyl]-4-[6-phenylsulfanyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine;N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine;trihydrochloride has a molecular weight of 2201.66 g/mol, XLogP of 29.35, 26 rotatable bonds, 5 hydrogen bond donors, and 24 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;4-[6-(benzenesulfinyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;N-[(1S)-1-phenylethyl]-4-[6-phenylsulfanyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine;N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine;trihydrochloride is sourced from PubChem (CID 159275989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).