3-[[4-(2,6-dimethylphenyl)-6-[2-[(1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid

C36H42N6O3S — CID 163244295

About 3-[[4-(2,6-dimethylphenyl)-6-[2-[(1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid

3-[[4-(2,6-dimethylphenyl)-6-[2-[(1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid (PubChem CID 163244295) has the molecular formula C36H42N6O3S and a molecular weight of 638.84 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)-6-[2-[(1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid.

Molecular Properties

• Compound Name: 3-[[4-(2,6-dimethylphenyl)-6-[2-[(1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid
• PubChem CID: 163244295
• Molecular Formula: C36H42N6O3S
• Molecular Weight: 638.84 g/mol
• Exact Mass: 638.30
• IUPAC Name: 3-[[4-(2,6-dimethylphenyl)-6-[2-[(1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid
• SMILES: Cc1cccc(C)c1-c1cc(OCC(CC(C)(C)C)NCc2ccc3cc(C)n(C)c3n2)nc(NSc2cccc(C(=O)O)c2)n1
• InChI: InChI=1S/C36H42N6O3S/c1-22-10-8-11-23(2)32(22)30-18-31(40-35(39-30)41-46-29-13-9-12-26(17-29)34(43)44)45-21-28(19-36(4,5)6)37-20-27-15-14-25-16-24(3)42(7)33(25)38-27/h8-18,28,37H,19-21H2,1-7H3,(H,43,44)(H,39,40,41)
• InChIKey: CCGQLAWCJKJJIW-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 114.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.84
LogP ≤ 5	7.75
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-(2,6-dimethylphenyl)-6-[2-[(1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid?

The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[2-[(1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid (CID 163244295) is 3-[[4-(2,6-dimethylphenyl)-6-[2-[(1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid.

What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)-6-[2-[(1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid?

The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-6-[2-[(1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid is Cc1cccc(C)c1-c1cc(OCC(CC(C)(C)C)NCc2ccc3cc(C)n(C)c3n2)nc(NSc2cccc(C(=O)O)c2)n1.

What is the InChIKey of 3-[[4-(2,6-dimethylphenyl)-6-[2-[(1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid?

The InChIKey is CCGQLAWCJKJJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O3S/c1-22-10-8-11-23(2)32(22)30-18-31(40-35(39-30)41-46-29-13-9-12-26(17-29)34(43)44)45-21-28(19-36(4,5)6)37-20-27-15-14-25-16-24(3)42(7)33(25)38-27/h8-18,28,37H,19-21H2,1-7H3,(H,43,44)(H,39,40,41).

What are the key properties of 3-[[4-(2,6-dimethylphenyl)-6-[2-[(1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid?

3-[[4-(2,6-dimethylphenyl)-6-[2-[(1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid has a molecular weight of 638.84 g/mol, XLogP of 7.75, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2,6-dimethylphenyl)-6-[2-[(1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid is sourced from PubChem (CID 163244295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).