3-[[4-[(2R)-2-[(4-bromophenyl)methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid

C32H35BrN4O3S — CID 167012408

About 3-[[4-[(2R)-2-[(4-bromophenyl)methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid

3-[[4-[(2R)-2-[(4-bromophenyl)methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid (PubChem CID 167012408) has the molecular formula C32H35BrN4O3S and a molecular weight of 635.63 g/mol. Its IUPAC name is 3-[[4-[(2R)-2-[(4-bromophenyl)methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(2R)-2-[(4-bromophenyl)methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
• PubChem CID: 167012408
• Molecular Formula: C32H35BrN4O3S
• Molecular Weight: 635.63 g/mol
• Exact Mass: 634.16
• IUPAC Name: 3-[[4-[(2R)-2-[(4-bromophenyl)methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
• SMILES: Cc1cccc(C)c1-c1cc(OC[C@@H](CC(C)C)NCc2ccc(Br)cc2)nc(NSc2cccc(C(=O)O)c2)n1
• InChI: InChI=1S/C32H35BrN4O3S/c1-20(2)15-26(34-18-23-11-13-25(33)14-12-23)19-40-29-17-28(30-21(3)7-5-8-22(30)4)35-32(36-29)37-41-27-10-6-9-24(16-27)31(38)39/h5-14,16-17,20,26,34H,15,18-19H2,1-4H3,(H,38,39)(H,35,36,37)/t26-/m1/s1
• InChIKey: PHZLWEMOXHYMGJ-AREMUKBSSA-N
• XLogP: 7.92
• TPSA: 96.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.63
LogP ≤ 5	7.92
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-[(2R)-2-[(4-bromophenyl)methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid?

The IUPAC name of 3-[[4-[(2R)-2-[(4-bromophenyl)methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid (CID 167012408) is 3-[[4-[(2R)-2-[(4-bromophenyl)methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid.

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

The canonical SMILES for 3-[[4-[(2R)-2-[(4-bromophenyl)methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid is Cc1cccc(C)c1-c1cc(OC[C@@H](CC(C)C)NCc2ccc(Br)cc2)nc(NSc2cccc(C(=O)O)c2)n1.

What is the InChIKey of 3-[[4-[(2R)-2-[(4-bromophenyl)methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid?

The InChIKey is PHZLWEMOXHYMGJ-AREMUKBSSA-N. The full InChI is InChI=1S/C32H35BrN4O3S/c1-20(2)15-26(34-18-23-11-13-25(33)14-12-23)19-40-29-17-28(30-21(3)7-5-8-22(30)4)35-32(36-29)37-41-27-10-6-9-24(16-27)31(38)39/h5-14,16-17,20,26,34H,15,18-19H2,1-4H3,(H,38,39)(H,35,36,37)/t26-/m1/s1.

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

3-[[4-[(2R)-2-[(4-bromophenyl)methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid has a molecular weight of 635.63 g/mol, XLogP of 7.92, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(2R)-2-[(4-bromophenyl)methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid is sourced from PubChem (CID 167012408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).