N-[5-[3,5-dihydroxy-7-[(2-methylpropan-2-yl)oxy]hept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

C26H38FN3O5S — CID 123924789

About N-[5-[3,5-dihydroxy-7-[(2-methylpropan-2-yl)oxy]hept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

N-[5-[3,5-dihydroxy-7-[(2-methylpropan-2-yl)oxy]hept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 123924789) has the molecular formula C26H38FN3O5S and a molecular weight of 523.67 g/mol. Its IUPAC name is N-[5-[3,5-dihydroxy-7-[(2-methylpropan-2-yl)oxy]hept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[3,5-dihydroxy-7-[(2-methylpropan-2-yl)oxy]hept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
• PubChem CID: 123924789
• Molecular Formula: C26H38FN3O5S
• Molecular Weight: 523.67 g/mol
• Exact Mass: 523.25
• IUPAC Name: N-[5-[3,5-dihydroxy-7-[(2-methylpropan-2-yl)oxy]hept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
• SMILES: CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CCOC(C)(C)C
• InChI: InChI=1S/C26H38FN3O5S/c1-17(2)23-22(13-12-20(31)16-21(32)14-15-35-26(3,4)5)24(18-8-10-19(27)11-9-18)29-25(28-23)30(6)36(7,33)34/h8-13,17,20-21,31-32H,14-16H2,1-7H3
• InChIKey: BNVMFSMPQHKKQY-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 112.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.67
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[3,5-dihydroxy-7-[(2-methylpropan-2-yl)oxy]hept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[5-[3,5-dihydroxy-7-[(2-methylpropan-2-yl)oxy]hept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 123924789) is N-[5-[3,5-dihydroxy-7-[(2-methylpropan-2-yl)oxy]hept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[5-[3,5-dihydroxy-7-[(2-methylpropan-2-yl)oxy]hept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[5-[3,5-dihydroxy-7-[(2-methylpropan-2-yl)oxy]hept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CCOC(C)(C)C.

What is the InChIKey of N-[5-[3,5-dihydroxy-7-[(2-methylpropan-2-yl)oxy]hept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?

The InChIKey is BNVMFSMPQHKKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38FN3O5S/c1-17(2)23-22(13-12-20(31)16-21(32)14-15-35-26(3,4)5)24(18-8-10-19(27)11-9-18)29-25(28-23)30(6)36(7,33)34/h8-13,17,20-21,31-32H,14-16H2,1-7H3.

What are the key properties of N-[5-[3,5-dihydroxy-7-[(2-methylpropan-2-yl)oxy]hept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?

N-[5-[3,5-dihydroxy-7-[(2-methylpropan-2-yl)oxy]hept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 523.67 g/mol, XLogP of 4.13, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3,5-dihydroxy-7-[(2-methylpropan-2-yl)oxy]hept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 123924789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).