11-(2-tert-butylpyrimidin-5-yl)-3-(2-chlorophenyl)-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol

C24H22ClFN4O — CID 139503807

About 11-(2-tert-butylpyrimidin-5-yl)-3-(2-chlorophenyl)-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol

11-(2-tert-butylpyrimidin-5-yl)-3-(2-chlorophenyl)-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol (PubChem CID 139503807) has the molecular formula C24H22ClFN4O and a molecular weight of 436.92 g/mol. Its IUPAC name is 11-(2-tert-butylpyrimidin-5-yl)-3-(2-chlorophenyl)-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol.

Molecular Properties

• Compound Name: 11-(2-tert-butylpyrimidin-5-yl)-3-(2-chlorophenyl)-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
• PubChem CID: 139503807
• Molecular Formula: C24H22ClFN4O
• Molecular Weight: 436.92 g/mol
• Exact Mass: 436.15
• IUPAC Name: 11-(2-tert-butylpyrimidin-5-yl)-3-(2-chlorophenyl)-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
• SMILES: CC(C)(C)c1ncc(-c2cn3c4c(nc3cc2F)C(O)CC4c2ccccc2Cl)cn1
• InChI: InChI=1S/C24H22ClFN4O/c1-24(2,3)23-27-10-13(11-28-23)16-12-30-20(9-18(16)26)29-21-19(31)8-15(22(21)30)14-6-4-5-7-17(14)25/h4-7,9-12,15,19,31H,8H2,1-3H3
• InChIKey: OROYDMSOZRMJMZ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 63.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.92
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 11-(2-tert-butylpyrimidin-5-yl)-3-(2-chlorophenyl)-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?

The IUPAC name of 11-(2-tert-butylpyrimidin-5-yl)-3-(2-chlorophenyl)-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol (CID 139503807) is 11-(2-tert-butylpyrimidin-5-yl)-3-(2-chlorophenyl)-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol.

What is the SMILES notation for 11-(2-tert-butylpyrimidin-5-yl)-3-(2-chlorophenyl)-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?

The canonical SMILES for 11-(2-tert-butylpyrimidin-5-yl)-3-(2-chlorophenyl)-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol is CC(C)(C)c1ncc(-c2cn3c4c(nc3cc2F)C(O)CC4c2ccccc2Cl)cn1.

What is the InChIKey of 11-(2-tert-butylpyrimidin-5-yl)-3-(2-chlorophenyl)-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?

The InChIKey is OROYDMSOZRMJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O/c1-24(2,3)23-27-10-13(11-28-23)16-12-30-20(9-18(16)26)29-21-19(31)8-15(22(21)30)14-6-4-5-7-17(14)25/h4-7,9-12,15,19,31H,8H2,1-3H3.

What are the key properties of 11-(2-tert-butylpyrimidin-5-yl)-3-(2-chlorophenyl)-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?

11-(2-tert-butylpyrimidin-5-yl)-3-(2-chlorophenyl)-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol has a molecular weight of 436.92 g/mol, XLogP of 5.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2-tert-butylpyrimidin-5-yl)-3-(2-chlorophenyl)-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol is sourced from PubChem (CID 139503807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).