3-[[4-[2-amino-3,3-di(cyclobutyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid

C30H36N4O3S — CID 169233592

About 3-[[4-[2-amino-3,3-di(cyclobutyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid

3-[[4-[2-amino-3,3-di(cyclobutyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid (PubChem CID 169233592) has the molecular formula C30H36N4O3S and a molecular weight of 532.71 g/mol. Its IUPAC name is 3-[[4-[2-amino-3,3-di(cyclobutyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-amino-3,3-di(cyclobutyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
• PubChem CID: 169233592
• Molecular Formula: C30H36N4O3S
• Molecular Weight: 532.71 g/mol
• Exact Mass: 532.25
• IUPAC Name: 3-[[4-[2-amino-3,3-di(cyclobutyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
• SMILES: Cc1cccc(C)c1-c1cc(OCC(N)C(C2CCC2)C2CCC2)nc(NSc2cccc(C(=O)O)c2)n1
• InChI: InChI=1S/C30H36N4O3S/c1-18-7-3-8-19(2)27(18)25-16-26(37-17-24(31)28(20-9-4-10-20)21-11-5-12-21)33-30(32-25)34-38-23-14-6-13-22(15-23)29(35)36/h3,6-8,13-16,20-21,24,28H,4-5,9-12,17,31H2,1-2H3,(H,35,36)(H,32,33,34)
• InChIKey: NBGGIAPEWIRFMY-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 110.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.71
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[2-amino-3,3-di(cyclobutyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid?

The IUPAC name of 3-[[4-[2-amino-3,3-di(cyclobutyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid (CID 169233592) is 3-[[4-[2-amino-3,3-di(cyclobutyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid.

What is the SMILES notation for 3-[[4-[2-amino-3,3-di(cyclobutyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid?

The canonical SMILES for 3-[[4-[2-amino-3,3-di(cyclobutyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid is Cc1cccc(C)c1-c1cc(OCC(N)C(C2CCC2)C2CCC2)nc(NSc2cccc(C(=O)O)c2)n1.

What is the InChIKey of 3-[[4-[2-amino-3,3-di(cyclobutyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid?

The InChIKey is NBGGIAPEWIRFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3S/c1-18-7-3-8-19(2)27(18)25-16-26(37-17-24(31)28(20-9-4-10-20)21-11-5-12-21)33-30(32-25)34-38-23-14-6-13-22(15-23)29(35)36/h3,6-8,13-16,20-21,24,28H,4-5,9-12,17,31H2,1-2H3,(H,35,36)(H,32,33,34).

What are the key properties of 3-[[4-[2-amino-3,3-di(cyclobutyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid?

3-[[4-[2-amino-3,3-di(cyclobutyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid has a molecular weight of 532.71 g/mol, XLogP of 6.50, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-amino-3,3-di(cyclobutyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid is sourced from PubChem (CID 169233592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).