3-[[4-[4,4-dimethyl-2-[[3-methyl-3-(trifluoromethoxy)cyclobutyl]amino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane

C34H45F3N4O4S — CID 163245698

About 3-[[4-[4,4-dimethyl-2-[[3-methyl-3-(trifluoromethoxy)cyclobutyl]amino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane

3-[[4-[4,4-dimethyl-2-[[3-methyl-3-(trifluoromethoxy)cyclobutyl]amino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane (PubChem CID 163245698) has the molecular formula C34H45F3N4O4S and a molecular weight of 662.82 g/mol. Its IUPAC name is 3-[[4-[4,4-dimethyl-2-[[3-methyl-3-(trifluoromethoxy)cyclobutyl]amino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane.

Molecular Properties

• Compound Name: 3-[[4-[4,4-dimethyl-2-[[3-methyl-3-(trifluoromethoxy)cyclobutyl]amino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane
• PubChem CID: 163245698
• Molecular Formula: C34H45F3N4O4S
• Molecular Weight: 662.82 g/mol
• Exact Mass: 662.31
• IUPAC Name: 3-[[4-[4,4-dimethyl-2-[[3-methyl-3-(trifluoromethoxy)cyclobutyl]amino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane
• SMILES: CC.Cc1cccc(C)c1-c1cc(OCC(CC(C)(C)C)NC2CC(C)(OC(F)(F)F)C2)nc(NSc2cccc(C(=O)O)c2)n1
• InChI: InChI=1S/C32H39F3N4O4S.C2H6/c1-19-9-7-10-20(2)27(19)25-14-26(38-29(37-25)39-44-24-12-8-11-21(13-24)28(40)41)42-18-23(15-30(3,4)5)36-22-16-31(6,17-22)43-32(33,34)35;1-2/h7-14,22-23,36H,15-18H2,1-6H3,(H,40,41)(H,37,38,39);1-2H3
• InChIKey: RHGMTGJUSKIZGZ-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 105.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.82
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4,4-dimethyl-2-[[3-methyl-3-(trifluoromethoxy)cyclobutyl]amino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane?

The IUPAC name of 3-[[4-[4,4-dimethyl-2-[[3-methyl-3-(trifluoromethoxy)cyclobutyl]amino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane (CID 163245698) is 3-[[4-[4,4-dimethyl-2-[[3-methyl-3-(trifluoromethoxy)cyclobutyl]amino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane.

What is the SMILES notation for 3-[[4-[4,4-dimethyl-2-[[3-methyl-3-(trifluoromethoxy)cyclobutyl]amino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane?

The canonical SMILES for 3-[[4-[4,4-dimethyl-2-[[3-methyl-3-(trifluoromethoxy)cyclobutyl]amino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane is CC.Cc1cccc(C)c1-c1cc(OCC(CC(C)(C)C)NC2CC(C)(OC(F)(F)F)C2)nc(NSc2cccc(C(=O)O)c2)n1.

What is the InChIKey of 3-[[4-[4,4-dimethyl-2-[[3-methyl-3-(trifluoromethoxy)cyclobutyl]amino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane?

The InChIKey is RHGMTGJUSKIZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N4O4S.C2H6/c1-19-9-7-10-20(2)27(19)25-14-26(38-29(37-25)39-44-24-12-8-11-21(13-24)28(40)41)42-18-23(15-30(3,4)5)36-22-16-31(6,17-22)43-32(33,34)35;1-2/h7-14,22-23,36H,15-18H2,1-6H3,(H,40,41)(H,37,38,39);1-2H3.

What are the key properties of 3-[[4-[4,4-dimethyl-2-[[3-methyl-3-(trifluoromethoxy)cyclobutyl]amino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane?

3-[[4-[4,4-dimethyl-2-[[3-methyl-3-(trifluoromethoxy)cyclobutyl]amino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane has a molecular weight of 662.82 g/mol, XLogP of 8.83, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4,4-dimethyl-2-[[3-methyl-3-(trifluoromethoxy)cyclobutyl]amino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane is sourced from PubChem (CID 163245698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).