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

C35H26F3N5OS — CID 59083718

IUPAC4-[6-[4-(benzenesulfinyl)phenyl]-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-c2cc(-c3ccc(S(=O)c4ccccc4)cc3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C35H26F3N5OS/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/h2-23H,1H3,(H,39,40,41)/t23-,45?/m0/s1
InChIKeyMDAHIBAKIFNWRB-GVJNWDPKSA-N
MW621.69 g/mol
LogP8.63
Rot. Bonds8

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

4-[6-[4-(benzenesulfinyl)phenyl]-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine (PubChem CID 59083718) has the molecular formula C35H26F3N5OS and a molecular weight of 621.69 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.

Molecular Properties

Compound Name4-[6-[4-(benzenesulfinyl)phenyl]-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
PubChem CID59083718
Molecular FormulaC35H26F3N5OS
Molecular Weight621.69 g/mol
Exact Mass621.18
IUPAC Name4-[6-[4-(benzenesulfinyl)phenyl]-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-c2cc(-c3ccc(S(=O)c4ccccc4)cc3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C35H26F3N5OS/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/h2-23H,1H3,(H,39,40,41)/t23-,45?/m0/s1
InChIKeyMDAHIBAKIFNWRB-GVJNWDPKSA-N
XLogP8.63
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.69
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-phenylethyl]-4-[6-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine;dihydrochloride
CID 45262774
3-[3-(Trifluoromethyl)phenyl]-4-[2-[[(S)-alpha-methylbenzyl]amino]-4-pyrimidinyl]-6-(dimethylamino)pyridazine
CID 44374706
3-[3-(Trifluoromethyl)phenyl]-4-[2-[[(S)-alpha-methylbenzyl]amino]-4-pyrimidinyl]-6-(4-piperidinyl)pyridazine
CID 9957797
N-[(1S)-1-phenylethyl]-4-[6-piperidin-1-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
CID 10278863
N-[1-(4-fluorophenyl)ethyl]-4-[6-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
CID 44402311
N-[(1S)-1-phenylethyl]-5-[6-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
CID 176424660
4-[6-(benzenesulfinyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 9850410
4-[6-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 9892825
3-[2-[[(S)-alpha-Methylbenzyl]amino]-4-pyrimidinyl]-4-[3-(trifluoromethyl)phenyl]-6-(4-piperidinyl)pyridazine
CID 9935900
N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
CID 10117641
(s)-5-[2-(1-Phenylethylamino)pyrimidin-4-yl]-3-(phenylsulfanyl)-6-(3-trifluoromethylphenyl)pyridazine
CID 10186704
4-[4-(Methylsulfonyl)phenyl]-N-(pyridin-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 10272841

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?
The IUPAC name of 4-[6-[4-(benzenesulfinyl)phenyl]-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine (CID 59083718) is 4-[6-[4-(benzenesulfinyl)phenyl]-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]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?
The canonical SMILES for 4-[6-[4-(benzenesulfinyl)phenyl]-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is C[C@H](Nc1nccc(-c2cc(-c3ccc(S(=O)c4ccccc4)cc3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.
What is the InChIKey of 4-[6-[4-(benzenesulfinyl)phenyl]-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The InChIKey is MDAHIBAKIFNWRB-GVJNWDPKSA-N. The full InChI is InChI=1S/C35H26F3N5OS/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/h2-23H,1H3,(H,39,40,41)/t23-,45?/m0/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?
4-[6-[4-(benzenesulfinyl)phenyl]-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine has a molecular weight of 621.69 g/mol, XLogP of 8.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 59083718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).