5-[3-[[(2R,3S)-3-(5-fluoropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine

C23H25FN8O4S — CID 161491299

About 5-[3-[[(2R,3S)-3-(5-fluoropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine

5-[3-[[(2R,3S)-3-(5-fluoropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine (PubChem CID 161491299) has the molecular formula C23H25FN8O4S and a molecular weight of 528.57 g/mol. Its IUPAC name is 5-[3-[[(2R,3S)-3-(5-fluoropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine.

Molecular Properties

• Compound Name: 5-[3-[[(2R,3S)-3-(5-fluoropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
• PubChem CID: 161491299
• Molecular Formula: C23H25FN8O4S
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.17
• IUPAC Name: 5-[3-[[(2R,3S)-3-(5-fluoropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
• SMILES: COc1ncnc(OC)c1-n1c(CS(=O)(=O)[C@H](C)[C@@H](C)c2ncc(F)cn2)nnc1-c1cncc(C)c1
• InChI: InChI=1S/C23H25FN8O4S/c1-13-6-16(8-25-7-13)21-31-30-18(32(21)19-22(35-4)28-12-29-23(19)36-5)11-37(33,34)15(3)14(2)20-26-9-17(24)10-27-20/h6-10,12,14-15H,11H2,1-5H3/t14-,15-/m1/s1
• InChIKey: KPIPPVSUODLIAJ-HUUCEWRRSA-N
• XLogP: 2.48
• TPSA: 147.76 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 5-[3-[[(2R,3S)-3-(5-fluoropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine (CID 161491299) is 5-[3-[[(2R,3S)-3-(5-fluoropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine.

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

The canonical SMILES for 5-[3-[[(2R,3S)-3-(5-fluoropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine is COc1ncnc(OC)c1-n1c(CS(=O)(=O)[C@H](C)[C@@H](C)c2ncc(F)cn2)nnc1-c1cncc(C)c1.

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

The InChIKey is KPIPPVSUODLIAJ-HUUCEWRRSA-N. The full InChI is InChI=1S/C23H25FN8O4S/c1-13-6-16(8-25-7-13)21-31-30-18(32(21)19-22(35-4)28-12-29-23(19)36-5)11-37(33,34)15(3)14(2)20-26-9-17(24)10-27-20/h6-10,12,14-15H,11H2,1-5H3/t14-,15-/m1/s1.

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

5-[3-[[(2R,3S)-3-(5-fluoropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine has a molecular weight of 528.57 g/mol, XLogP of 2.48, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[(2R,3S)-3-(5-fluoropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine is sourced from PubChem (CID 161491299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).