3-[[4-(2,6-dimethylphenyl)-6-[2-[(6-ethylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-(1-fluorocyclobutyl)propoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane

C37H43FN6O4S — CID 169233022

About 3-[[4-(2,6-dimethylphenyl)-6-[2-[(6-ethylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-(1-fluorocyclobutyl)propoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane

3-[[4-(2,6-dimethylphenyl)-6-[2-[(6-ethylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-(1-fluorocyclobutyl)propoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane (PubChem CID 169233022) has the molecular formula C37H43FN6O4S and a molecular weight of 686.85 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)-6-[2-[(6-ethylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-(1-fluorocyclobutyl)propoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane.

Molecular Properties

• Compound Name: 3-[[4-(2,6-dimethylphenyl)-6-[2-[(6-ethylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-(1-fluorocyclobutyl)propoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane
• PubChem CID: 169233022
• Molecular Formula: C37H43FN6O4S
• Molecular Weight: 686.85 g/mol
• Exact Mass: 686.31
• IUPAC Name: 3-[[4-(2,6-dimethylphenyl)-6-[2-[(6-ethylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-(1-fluorocyclobutyl)propoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane
• SMILES: CC.CCc1cc2nc(CNC(COc3cc(-c4c(C)cccc4C)nc(NSc4cccc(C(=O)O)c4)n3)CC3(F)CCC3)cnc2o1
• InChI: InChI=1S/C35H37FN6O4S.C2H6/c1-4-26-15-29-32(46-26)38-19-25(39-29)18-37-24(17-35(36)12-7-13-35)20-45-30-16-28(31-21(2)8-5-9-22(31)3)40-34(41-30)42-47-27-11-6-10-23(14-27)33(43)44;1-2/h5-6,8-11,14-16,19,24,37H,4,7,12-13,17-18,20H2,1-3H3,(H,43,44)(H,40,41,42);1-2H3
• InChIKey: YLUGOWMVJHBUCO-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 135.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.85
LogP ≤ 5	8.52
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-(2,6-dimethylphenyl)-6-[2-[(6-ethylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-(1-fluorocyclobutyl)propoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane?

The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[2-[(6-ethylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-(1-fluorocyclobutyl)propoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane (CID 169233022) is 3-[[4-(2,6-dimethylphenyl)-6-[2-[(6-ethylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-(1-fluorocyclobutyl)propoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane.

What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)-6-[2-[(6-ethylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-(1-fluorocyclobutyl)propoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane?

The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-6-[2-[(6-ethylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-(1-fluorocyclobutyl)propoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane is CC.CCc1cc2nc(CNC(COc3cc(-c4c(C)cccc4C)nc(NSc4cccc(C(=O)O)c4)n3)CC3(F)CCC3)cnc2o1.

What is the InChIKey of 3-[[4-(2,6-dimethylphenyl)-6-[2-[(6-ethylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-(1-fluorocyclobutyl)propoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane?

The InChIKey is YLUGOWMVJHBUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN6O4S.C2H6/c1-4-26-15-29-32(46-26)38-19-25(39-29)18-37-24(17-35(36)12-7-13-35)20-45-30-16-28(31-21(2)8-5-9-22(31)3)40-34(41-30)42-47-27-11-6-10-23(14-27)33(43)44;1-2/h5-6,8-11,14-16,19,24,37H,4,7,12-13,17-18,20H2,1-3H3,(H,43,44)(H,40,41,42);1-2H3.

What are the key properties of 3-[[4-(2,6-dimethylphenyl)-6-[2-[(6-ethylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-(1-fluorocyclobutyl)propoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane?

3-[[4-(2,6-dimethylphenyl)-6-[2-[(6-ethylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-(1-fluorocyclobutyl)propoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane has a molecular weight of 686.85 g/mol, XLogP of 8.52, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2,6-dimethylphenyl)-6-[2-[(6-ethylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-(1-fluorocyclobutyl)propoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane is sourced from PubChem (CID 169233022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).