(3S,5S)-5-[[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol

C22H27FN8O6S — CID 161388238

About (3S,5S)-5-[[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol

(3S,5S)-5-[[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol (PubChem CID 161388238) has the molecular formula C22H27FN8O6S and a molecular weight of 550.57 g/mol. Its IUPAC name is (3S,5S)-5-[[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol.

Molecular Properties

• Compound Name: (3S,5S)-5-[[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol
• PubChem CID: 161388238
• Molecular Formula: C22H27FN8O6S
• Molecular Weight: 550.57 g/mol
• Exact Mass: 550.18
• IUPAC Name: (3S,5S)-5-[[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol
• SMILES: COc1ncnc(OC)c1-n1c(CS(=O)(=O)[C@H]2C[C@H](O)CN(c3ncc(F)cn3)C2)nnc1[C@@H]1CCCO1
• InChI: InChI=1S/C22H27FN8O6S/c1-35-20-18(21(36-2)27-12-26-20)31-17(28-29-19(31)16-4-3-5-37-16)11-38(33,34)15-6-14(32)9-30(10-15)22-24-7-13(23)8-25-22/h7-8,12,14-16,32H,3-6,9-11H2,1-2H3/t14-,15-,16-/m0/s1
• InChIKey: VSQDRCGCMGJOOJ-JYJNAYRXSA-N
• XLogP: 0.41
• TPSA: 167.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.57
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol?

The IUPAC name of (3S,5S)-5-[[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol (CID 161388238) is (3S,5S)-5-[[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol.

What is the SMILES notation for (3S,5S)-5-[[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol?

The canonical SMILES for (3S,5S)-5-[[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol is COc1ncnc(OC)c1-n1c(CS(=O)(=O)[C@H]2C[C@H](O)CN(c3ncc(F)cn3)C2)nnc1[C@@H]1CCCO1.

What is the InChIKey of (3S,5S)-5-[[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol?

The InChIKey is VSQDRCGCMGJOOJ-JYJNAYRXSA-N. The full InChI is InChI=1S/C22H27FN8O6S/c1-35-20-18(21(36-2)27-12-26-20)31-17(28-29-19(31)16-4-3-5-37-16)11-38(33,34)15-6-14(32)9-30(10-15)22-24-7-13(23)8-25-22/h7-8,12,14-16,32H,3-6,9-11H2,1-2H3/t14-,15-,16-/m0/s1.

What are the key properties of (3S,5S)-5-[[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol?

(3S,5S)-5-[[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol has a molecular weight of 550.57 g/mol, XLogP of 0.41, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-5-[[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol is sourced from PubChem (CID 161388238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).