3-[[4-[3-(1-bicyclo[1.1.1]pentanyl)-2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid

C38H42N6O4S — CID 169233346

About 3-[[4-[3-(1-bicyclo[1.1.1]pentanyl)-2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid

3-[[4-[3-(1-bicyclo[1.1.1]pentanyl)-2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid (PubChem CID 169233346) has the molecular formula C38H42N6O4S and a molecular weight of 678.86 g/mol. Its IUPAC name is 3-[[4-[3-(1-bicyclo[1.1.1]pentanyl)-2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[3-(1-bicyclo[1.1.1]pentanyl)-2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
• PubChem CID: 169233346
• Molecular Formula: C38H42N6O4S
• Molecular Weight: 678.86 g/mol
• Exact Mass: 678.30
• IUPAC Name: 3-[[4-[3-(1-bicyclo[1.1.1]pentanyl)-2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
• SMILES: Cc1cccc(C)c1-c1cc(OCC(CC23CC(C2)C3)NCc2cnc3oc(C(C)(C)C)cc3n2)nc(NSc2cccc(C(=O)O)c2)n1
• InChI: InChI=1S/C38H42N6O4S/c1-22-8-6-9-23(2)33(22)29-14-32(43-36(42-29)44-49-28-11-7-10-25(12-28)35(45)46)47-21-26(18-38-15-24(16-38)17-38)39-19-27-20-40-34-30(41-27)13-31(48-34)37(3,4)5/h6-14,20,24,26,39H,15-19,21H2,1-5H3,(H,45,46)(H,42,43,44)
• InChIKey: PBPSFXYZPXIGMA-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 135.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.86
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[3-(1-bicyclo[1.1.1]pentanyl)-2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid?

The IUPAC name of 3-[[4-[3-(1-bicyclo[1.1.1]pentanyl)-2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid (CID 169233346) is 3-[[4-[3-(1-bicyclo[1.1.1]pentanyl)-2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid.

What is the SMILES notation for 3-[[4-[3-(1-bicyclo[1.1.1]pentanyl)-2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid?

The canonical SMILES for 3-[[4-[3-(1-bicyclo[1.1.1]pentanyl)-2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid is Cc1cccc(C)c1-c1cc(OCC(CC23CC(C2)C3)NCc2cnc3oc(C(C)(C)C)cc3n2)nc(NSc2cccc(C(=O)O)c2)n1.

What is the InChIKey of 3-[[4-[3-(1-bicyclo[1.1.1]pentanyl)-2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid?

The InChIKey is PBPSFXYZPXIGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N6O4S/c1-22-8-6-9-23(2)33(22)29-14-32(43-36(42-29)44-49-28-11-7-10-25(12-28)35(45)46)47-21-26(18-38-15-24(16-38)17-38)39-19-27-20-40-34-30(41-27)13-31(48-34)37(3,4)5/h6-14,20,24,26,39H,15-19,21H2,1-5H3,(H,45,46)(H,42,43,44).

What are the key properties of 3-[[4-[3-(1-bicyclo[1.1.1]pentanyl)-2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid?

3-[[4-[3-(1-bicyclo[1.1.1]pentanyl)-2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid has a molecular weight of 678.86 g/mol, XLogP of 8.14, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[3-(1-bicyclo[1.1.1]pentanyl)-2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid is sourced from PubChem (CID 169233346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).