3-[[4-[4,4-dimethyl-2-[(6-methylpyrazin-2-yl)methylamino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid

C32H38N6O3S — CID 167012398

About 3-[[4-[4,4-dimethyl-2-[(6-methylpyrazin-2-yl)methylamino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid

3-[[4-[4,4-dimethyl-2-[(6-methylpyrazin-2-yl)methylamino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid (PubChem CID 167012398) has the molecular formula C32H38N6O3S and a molecular weight of 586.76 g/mol. Its IUPAC name is 3-[[4-[4,4-dimethyl-2-[(6-methylpyrazin-2-yl)methylamino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[4,4-dimethyl-2-[(6-methylpyrazin-2-yl)methylamino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
• PubChem CID: 167012398
• Molecular Formula: C32H38N6O3S
• Molecular Weight: 586.76 g/mol
• Exact Mass: 586.27
• IUPAC Name: 3-[[4-[4,4-dimethyl-2-[(6-methylpyrazin-2-yl)methylamino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
• SMILES: Cc1cncc(CNC(COc2cc(-c3c(C)cccc3C)nc(NSc3cccc(C(=O)O)c3)n2)CC(C)(C)C)n1
• InChI: InChI=1S/C32H38N6O3S/c1-20-9-7-10-21(2)29(20)27-14-28(37-31(36-27)38-42-26-12-8-11-23(13-26)30(39)40)41-19-24(15-32(4,5)6)34-18-25-17-33-16-22(3)35-25/h7-14,16-17,24,34H,15,18-19H2,1-6H3,(H,39,40)(H,36,37,38)
• InChIKey: DHKYGVJDMITOER-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 122.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.76
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[(6-methylpyrazin-2-yl)methylamino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid?

The IUPAC name of 3-[[4-[4,4-dimethyl-2-[(6-methylpyrazin-2-yl)methylamino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid (CID 167012398) is 3-[[4-[4,4-dimethyl-2-[(6-methylpyrazin-2-yl)methylamino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid.

What is the SMILES notation for 3-[[4-[4,4-dimethyl-2-[(6-methylpyrazin-2-yl)methylamino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid?

The canonical SMILES for 3-[[4-[4,4-dimethyl-2-[(6-methylpyrazin-2-yl)methylamino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid is Cc1cncc(CNC(COc2cc(-c3c(C)cccc3C)nc(NSc3cccc(C(=O)O)c3)n2)CC(C)(C)C)n1.

What is the InChIKey of 3-[[4-[4,4-dimethyl-2-[(6-methylpyrazin-2-yl)methylamino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid?

The InChIKey is DHKYGVJDMITOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O3S/c1-20-9-7-10-21(2)29(20)27-14-28(37-31(36-27)38-42-26-12-8-11-23(13-26)30(39)40)41-19-24(15-32(4,5)6)34-18-25-17-33-16-22(3)35-25/h7-14,16-17,24,34H,15,18-19H2,1-6H3,(H,39,40)(H,36,37,38).

What are the key properties of 3-[[4-[4,4-dimethyl-2-[(6-methylpyrazin-2-yl)methylamino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid?

3-[[4-[4,4-dimethyl-2-[(6-methylpyrazin-2-yl)methylamino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid has a molecular weight of 586.76 g/mol, XLogP of 6.65, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4,4-dimethyl-2-[(6-methylpyrazin-2-yl)methylamino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid is sourced from PubChem (CID 167012398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).