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

C105H79ClF9N15OS3 — CID 158689588

IUPAC4-[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
SMILESC[C@H](Nc1nccc(-c2cc(-c3ccc(Cl)cc3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.C[C@H](Nc1nccc(-c2cc(-c3ccc(S(=O)c4ccccc4)cc3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.C[C@H](Nc1nccc(-c2cc(-c3ccc(Sc4ccccc4)cc3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.Sc1ccccc1
InChIInChI=1S/C35H26F3N5OS.C35H26F3N5S.C29H21ClF3N5.C6H6S/c1-23(24-9-4-2-5-10-24)40-34-39-20-19-31(41-34)30-22-32(42-43-33(30)26-11-8-12-27(21-26)35(36,37)38)25-15-17-29(18-16-25)45(44)28-13-6-3-7-14-28;1-23(24-9-4-2-5-10-24)40-34-39-20-19-31(41-34)30-22-32(25-15-17-29(18-16-25)44-28-13-6-3-7-14-28)42-43-33(30)26-11-8-12-27(21-26)35(36,37)38;1-18(19-6-3-2-4-7-19)35-28-34-15-14-25(36-28)24-17-26(20-10-12-23(30)13-11-20)37-38-27(24)21-8-5-9-22(16-21)29(31,32)33;7-6-4-2-1-3-5-6/h2-23H,1H3,(H,39,40,41);2-23H,1H3,(H,39,40,41);2-18H,1H3,(H,34,35,36);1-5,7H/t23-,45?;23-;18-;/m000./s1
InChIKeyIGEFSLNFDAEPIT-XVWZREHRSA-N
MW1869.53 g/mol
LogP28.33
Rot. Bonds22

About 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

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 (PubChem CID 158689588) has the molecular formula C105H79ClF9N15OS3 and a molecular weight of 1869.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID158689588
Molecular FormulaC105H79ClF9N15OS3
Molecular Weight1869.53 g/mol
Exact Mass1867.53
IUPAC Name4-[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
SMILESC[C@H](Nc1nccc(-c2cc(-c3ccc(Cl)cc3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.C[C@H](Nc1nccc(-c2cc(-c3ccc(S(=O)c4ccccc4)cc3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.C[C@H](Nc1nccc(-c2cc(-c3ccc(Sc4ccccc4)cc3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.Sc1ccccc1
InChIInChI=1S/C35H26F3N5OS.C35H26F3N5S.C29H21ClF3N5.C6H6S/c1-23(24-9-4-2-5-10-24)40-34-39-20-19-31(41-34)30-22-32(42-43-33(30)26-11-8-12-27(21-26)35(36,37)38)25-15-17-29(18-16-25)45(44)28-13-6-3-7-14-28;1-23(24-9-4-2-5-10-24)40-34-39-20-19-31(41-34)30-22-32(25-15-17-29(18-16-25)44-28-13-6-3-7-14-28)42-43-33(30)26-11-8-12-27(21-26)35(36,37)38;1-18(19-6-3-2-4-7-19)35-28-34-15-14-25(36-28)24-17-26(20-10-12-23(30)13-11-20)37-38-27(24)21-8-5-9-22(16-21)29(31,32)33;7-6-4-2-1-3-5-6/h2-23H,1H3,(H,39,40,41);2-23H,1H3,(H,39,40,41);2-18H,1H3,(H,34,35,36);1-5,7H/t23-,45?;23-;18-;/m000./s1
InChIKeyIGEFSLNFDAEPIT-XVWZREHRSA-N
XLogP28.33
TPSA207.84 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001869.53
LogP ≤ 528.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 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 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
4-[6-(benzenesulfinyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18176610
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
2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;5-fluoro-2-[3-(3-fluorophenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine
CID 157347805
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-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
2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine
CID 161149606
4-[[3-(benzenesulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine
CID 158915971

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](Nc1nccc(-c2cc(-c3ccc(Cl)cc3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.C[C@H](Nc1nccc(-c2cc(-c3ccc(S(=O)c4ccccc4)cc3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.C[C@H](Nc1nccc(-c2cc(-c3ccc(Sc4ccccc4)cc3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.Sc1ccccc1.
What is the InChIKey of 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?
The InChIKey is IGEFSLNFDAEPIT-XVWZREHRSA-N. The full InChI is InChI=1S/C35H26F3N5OS.C35H26F3N5S.C29H21ClF3N5.C6H6S/c1-23(24-9-4-2-5-10-24)40-34-39-20-19-31(41-34)30-22-32(42-43-33(30)26-11-8-12-27(21-26)35(36,37)38)25-15-17-29(18-16-25)45(44)28-13-6-3-7-14-28;1-23(24-9-4-2-5-10-24)40-34-39-20-19-31(41-34)30-22-32(25-15-17-29(18-16-25)44-28-13-6-3-7-14-28)42-43-33(30)26-11-8-12-27(21-26)35(36,37)38;1-18(19-6-3-2-4-7-19)35-28-34-15-14-25(36-28)24-17-26(20-10-12-23(30)13-11-20)37-38-27(24)21-8-5-9-22(16-21)29(31,32)33;7-6-4-2-1-3-5-6/h2-23H,1H3,(H,39,40,41);2-23H,1H3,(H,39,40,41);2-18H,1H3,(H,34,35,36);1-5,7H/t23-,45?;23-;18-;/m000./s1.
What are the key properties of 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?
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 has a molecular weight of 1869.53 g/mol, XLogP of 28.33, 22 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158689588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).