5-[3-[[(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidin-3-yl]sulfonylmethyl]-5-pyridin-3-yl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine;5-[3-[[(3S,5S)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidin-3-yl]sulfonylmethyl]-5-pyridin-3-yl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine

C48H52F2N18O10S2 — CID 159623740

About 5-[3-[[(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidin-3-yl]sulfonylmethyl]-5-pyridin-3-yl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine;5-[3-[[(3S,5S)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidin-3-yl]sulfonylmethyl]-5-pyridin-3-yl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine

5-[3-[[(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidin-3-yl]sulfonylmethyl]-5-pyridin-3-yl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine;5-[3-[[(3S,5S)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidin-3-yl]sulfonylmethyl]-5-pyridin-3-yl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine (PubChem CID 159623740) has the molecular formula C48H52F2N18O10S2 and a molecular weight of 1143.19 g/mol. Its IUPAC name is 5-[3-[[(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidin-3-yl]sulfonylmethyl]-5-pyridin-3-yl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine;5-[3-[[(3S,5S)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidin-3-yl]sulfonylmethyl]-5-pyridin-3-yl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine.

Molecular Properties

• Compound Name: 5-[3-[[(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidin-3-yl]sulfonylmethyl]-5-pyridin-3-yl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine;5-[3-[[(3S,5S)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidin-3-yl]sulfonylmethyl]-5-pyridin-3-yl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
• PubChem CID: 159623740
• Molecular Formula: C48H52F2N18O10S2
• Molecular Weight: 1143.19 g/mol
• Exact Mass: 1142.35
• IUPAC Name: 5-[3-[[(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidin-3-yl]sulfonylmethyl]-5-pyridin-3-yl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine;5-[3-[[(3S,5S)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidin-3-yl]sulfonylmethyl]-5-pyridin-3-yl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
• SMILES: COc1ncnc(OC)c1-n1c(CS(=O)(=O)[C@@H]2C[C@@H](OC)CN(c3ncc(F)cn3)C2)nnc1-c1cccnc1.COc1ncnc(OC)c1-n1c(CS(=O)(=O)[C@H]2C[C@H](OC)CN(c3ncc(F)cn3)C2)nnc1-c1cccnc1
• InChI: InChI=1S/2C24H26FN9O5S/c2*1-37-17-7-18(12-33(11-17)24-27-9-16(25)10-28-24)40(35,36)13-19-31-32-21(15-5-4-6-26-8-15)34(19)20-22(38-2)29-14-30-23(20)39-3/h2*4-6,8-10,14,17-18H,7,11-13H2,1-3H3/t2*17-,18-/m10/s1
• InChIKey: MOFNCNHHAPAVQV-PTQCACIQSA-N
• XLogP: 2.55
• TPSA: 320.46 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1143.19
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidin-3-yl]sulfonylmethyl]-5-pyridin-3-yl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine;5-[3-[[(3S,5S)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidin-3-yl]sulfonylmethyl]-5-pyridin-3-yl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine?

The IUPAC name of 5-[3-[[(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidin-3-yl]sulfonylmethyl]-5-pyridin-3-yl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine;5-[3-[[(3S,5S)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidin-3-yl]sulfonylmethyl]-5-pyridin-3-yl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine (CID 159623740) is 5-[3-[[(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidin-3-yl]sulfonylmethyl]-5-pyridin-3-yl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine;5-[3-[[(3S,5S)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidin-3-yl]sulfonylmethyl]-5-pyridin-3-yl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine.

What is the SMILES notation for 5-[3-[[(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidin-3-yl]sulfonylmethyl]-5-pyridin-3-yl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine;5-[3-[[(3S,5S)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidin-3-yl]sulfonylmethyl]-5-pyridin-3-yl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine?

The canonical SMILES for 5-[3-[[(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidin-3-yl]sulfonylmethyl]-5-pyridin-3-yl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine;5-[3-[[(3S,5S)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidin-3-yl]sulfonylmethyl]-5-pyridin-3-yl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine is COc1ncnc(OC)c1-n1c(CS(=O)(=O)[C@@H]2C[C@@H](OC)CN(c3ncc(F)cn3)C2)nnc1-c1cccnc1.COc1ncnc(OC)c1-n1c(CS(=O)(=O)[C@H]2C[C@H](OC)CN(c3ncc(F)cn3)C2)nnc1-c1cccnc1.

What is the InChIKey of 5-[3-[[(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidin-3-yl]sulfonylmethyl]-5-pyridin-3-yl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine;5-[3-[[(3S,5S)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidin-3-yl]sulfonylmethyl]-5-pyridin-3-yl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine?

The InChIKey is MOFNCNHHAPAVQV-PTQCACIQSA-N. The full InChI is InChI=1S/2C24H26FN9O5S/c2*1-37-17-7-18(12-33(11-17)24-27-9-16(25)10-28-24)40(35,36)13-19-31-32-21(15-5-4-6-26-8-15)34(19)20-22(38-2)29-14-30-23(20)39-3/h2*4-6,8-10,14,17-18H,7,11-13H2,1-3H3/t2*17-,18-/m10/s1.

What are the key properties of 5-[3-[[(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidin-3-yl]sulfonylmethyl]-5-pyridin-3-yl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine;5-[3-[[(3S,5S)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidin-3-yl]sulfonylmethyl]-5-pyridin-3-yl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine?

5-[3-[[(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidin-3-yl]sulfonylmethyl]-5-pyridin-3-yl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine;5-[3-[[(3S,5S)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidin-3-yl]sulfonylmethyl]-5-pyridin-3-yl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine has a molecular weight of 1143.19 g/mol, XLogP of 2.55, 18 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidin-3-yl]sulfonylmethyl]-5-pyridin-3-yl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine;5-[3-[[(3S,5S)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidin-3-yl]sulfonylmethyl]-5-pyridin-3-yl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine is sourced from PubChem (CID 159623740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).