2-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methylsulfanyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol

C25H23F3N4O2S — CID 118138936

About 2-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methylsulfanyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol

2-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methylsulfanyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 118138936) has the molecular formula C25H23F3N4O2S and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methylsulfanyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methylsulfanyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol
• PubChem CID: 118138936
• Molecular Formula: C25H23F3N4O2S
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.15
• IUPAC Name: 2-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methylsulfanyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol
• SMILES: CSC1CC(c2ccccc2OC(F)F)c2c1nc1cc(F)c(-c3cnc(C(C)(C)O)nc3)cn21
• InChI: InChI=1S/C25H23F3N4O2S/c1-25(2,33)23-29-10-13(11-30-23)16-12-32-20(9-17(16)26)31-21-19(35-3)8-15(22(21)32)14-6-4-5-7-18(14)34-24(27)28/h4-7,9-12,15,19,24,33H,8H2,1-3H3
• InChIKey: SMWXNHPAEQGQGU-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 72.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methylsulfanyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol?

The IUPAC name of 2-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methylsulfanyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol (CID 118138936) is 2-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methylsulfanyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol.

What is the SMILES notation for 2-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methylsulfanyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol?

The canonical SMILES for 2-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methylsulfanyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol is CSC1CC(c2ccccc2OC(F)F)c2c1nc1cc(F)c(-c3cnc(C(C)(C)O)nc3)cn21.

What is the InChIKey of 2-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methylsulfanyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol?

The InChIKey is SMWXNHPAEQGQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O2S/c1-25(2,33)23-29-10-13(11-30-23)16-12-32-20(9-17(16)26)31-21-19(35-3)8-15(22(21)32)14-6-4-5-7-18(14)34-24(27)28/h4-7,9-12,15,19,24,33H,8H2,1-3H3.

What are the key properties of 2-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methylsulfanyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol?

2-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methylsulfanyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 500.55 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methylsulfanyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 118138936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).