N-[[6-[(1S,2S,4S)-2-(diethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-methyl-3-pyridinyl]-methylidene-oxo-λ6-sulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine

C37H44F3N5O4S — CID 153367569

About N-[[6-[(1S,2S,4S)-2-(diethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-methyl-3-pyridinyl]-methylidene-oxo-λ6-sulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine

N-[[6-[(1S,2S,4S)-2-(diethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-methyl-3-pyridinyl]-methylidene-oxo-λ6-sulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine (PubChem CID 153367569) has the molecular formula C37H44F3N5O4S and a molecular weight of 711.85 g/mol. Its IUPAC name is N-[[6-[(1S,2S,4S)-2-(diethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-methyl-3-pyridinyl]-methylidene-oxo-λ6-sulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[[6-[(1S,2S,4S)-2-(diethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-methyl-3-pyridinyl]-methylidene-oxo-λ6-sulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine
• PubChem CID: 153367569
• Molecular Formula: C37H44F3N5O4S
• Molecular Weight: 711.85 g/mol
• Exact Mass: 711.31
• IUPAC Name: N-[[6-[(1S,2S,4S)-2-(diethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-methyl-3-pyridinyl]-methylidene-oxo-λ6-sulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine
• SMILES: C=S(=O)(c1ccc(O[C@H]2CC[C@H](c3cccc(C(F)(F)F)c3)C[C@@H]2N(CC)CC)nc1C)N(Cc1ccc(OC)cc1OC)c1ccncn1
• InChI: InChI=1S/C37H44F3N5O4S/c1-7-44(8-2)31-21-27(26-10-9-11-29(20-26)37(38,39)40)13-15-32(31)49-36-17-16-34(25(3)43-36)50(6,46)45(35-18-19-41-24-42-35)23-28-12-14-30(47-4)22-33(28)48-5/h9-12,14,16-20,22,24,27,31-32H,6-8,13,15,21,23H2,1-5H3/t27-,31-,32-,50?/m0/s1
• InChIKey: IAABARGSLQJWGD-PJAWIZRSSA-N
• XLogP: 7.34
• TPSA: 89.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.85
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[6-[(1S,2S,4S)-2-(diethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-methyl-3-pyridinyl]-methylidene-oxo-λ6-sulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine?

The IUPAC name of N-[[6-[(1S,2S,4S)-2-(diethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-methyl-3-pyridinyl]-methylidene-oxo-λ6-sulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine (CID 153367569) is N-[[6-[(1S,2S,4S)-2-(diethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-methyl-3-pyridinyl]-methylidene-oxo-λ6-sulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine.

What is the SMILES notation for N-[[6-[(1S,2S,4S)-2-(diethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-methyl-3-pyridinyl]-methylidene-oxo-λ6-sulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine?

The canonical SMILES for N-[[6-[(1S,2S,4S)-2-(diethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-methyl-3-pyridinyl]-methylidene-oxo-λ6-sulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine is C=S(=O)(c1ccc(O[C@H]2CC[C@H](c3cccc(C(F)(F)F)c3)C[C@@H]2N(CC)CC)nc1C)N(Cc1ccc(OC)cc1OC)c1ccncn1.

What is the InChIKey of N-[[6-[(1S,2S,4S)-2-(diethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-methyl-3-pyridinyl]-methylidene-oxo-λ6-sulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine?

The InChIKey is IAABARGSLQJWGD-PJAWIZRSSA-N. The full InChI is InChI=1S/C37H44F3N5O4S/c1-7-44(8-2)31-21-27(26-10-9-11-29(20-26)37(38,39)40)13-15-32(31)49-36-17-16-34(25(3)43-36)50(6,46)45(35-18-19-41-24-42-35)23-28-12-14-30(47-4)22-33(28)48-5/h9-12,14,16-20,22,24,27,31-32H,6-8,13,15,21,23H2,1-5H3/t27-,31-,32-,50?/m0/s1.

What are the key properties of N-[[6-[(1S,2S,4S)-2-(diethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-methyl-3-pyridinyl]-methylidene-oxo-λ6-sulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine?

N-[[6-[(1S,2S,4S)-2-(diethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-methyl-3-pyridinyl]-methylidene-oxo-λ6-sulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine has a molecular weight of 711.85 g/mol, XLogP of 7.34, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[(1S,2S,4S)-2-(diethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-methyl-3-pyridinyl]-methylidene-oxo-λ6-sulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 153367569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).