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

C35H26F3N5S — CID 59083719

IUPACN-[(1S)-1-phenylethyl]-4-[6-(4-phenylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-c2cc(-c3ccc(Sc4ccccc4)cc3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C35H26F3N5S/c1-23(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/h2-23H,1H3,(H,39,40,41)/t23-/m0/s1
InChIKeyRQSMDVXSELDQAI-QHCPKHFHSA-N
MW605.69 g/mol
LogP9.61
Rot. Bonds8

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

N-[(1S)-1-phenylethyl]-4-[6-(4-phenylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine (PubChem CID 59083719) has the molecular formula C35H26F3N5S and a molecular weight of 605.69 g/mol. Its IUPAC name is N-[(1S)-1-phenylethyl]-4-[6-(4-phenylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-phenylethyl]-4-[6-(4-phenylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
PubChem CID59083719
Molecular FormulaC35H26F3N5S
Molecular Weight605.69 g/mol
Exact Mass605.19
IUPAC NameN-[(1S)-1-phenylethyl]-4-[6-(4-phenylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-c2cc(-c3ccc(Sc4ccccc4)cc3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C35H26F3N5S/c1-23(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/h2-23H,1H3,(H,39,40,41)/t23-/m0/s1
InChIKeyRQSMDVXSELDQAI-QHCPKHFHSA-N
XLogP9.61
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.69
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-phenylethyl]-4-[6-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
CID 10118096
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
4-[6-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 10164906
N,N,N'-trimethyl-N'-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]ethane-1,2-diamine
CID 10164994
N-[(1S)-1-phenylethyl]-4-[6-piperidin-1-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
CID 10278863
4-[6-(4-methylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 10279557
(2S)-3-phenyl-1-N-[5-pyrimidin-4-yl-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]propane-1,2-diamine
CID 44402183
N-[1-(4-fluorophenyl)ethyl]-4-[6-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
CID 44402311
2-methyl-3-phenyl-1-N-[5-pyrimidin-4-yl-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]propane-1,2-diamine
CID 44402321
N-[(1S)-1-phenylethyl]-4-[6-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]pyrimidin-2-amine;dihydrochloride
CID 45262753

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-phenylethyl]-4-[6-(4-phenylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine?
The IUPAC name of N-[(1S)-1-phenylethyl]-4-[6-(4-phenylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine (CID 59083719) is N-[(1S)-1-phenylethyl]-4-[6-(4-phenylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[(1S)-1-phenylethyl]-4-[6-(4-phenylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 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(Sc4ccccc4)cc3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.
What is the InChIKey of N-[(1S)-1-phenylethyl]-4-[6-(4-phenylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine?
The InChIKey is RQSMDVXSELDQAI-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H26F3N5S/c1-23(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/h2-23H,1H3,(H,39,40,41)/t23-/m0/s1.
What are the key properties of N-[(1S)-1-phenylethyl]-4-[6-(4-phenylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]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 605.69 g/mol, XLogP of 9.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-phenylethyl]-4-[6-(4-phenylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 59083719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).