5-[3-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine

C20H22FN9O4S — CID 162173921

About 5-[3-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine

5-[3-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine (PubChem CID 162173921) has the molecular formula C20H22FN9O4S and a molecular weight of 503.52 g/mol. Its IUPAC name is 5-[3-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine.

Molecular Properties

• Compound Name: 5-[3-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
• PubChem CID: 162173921
• Molecular Formula: C20H22FN9O4S
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.15
• IUPAC Name: 5-[3-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
• SMILES: COc1ncnc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)Cc2ncc(F)cn2)nnc1-c1ccn(C)n1
• InChI: InChI=1S/C20H22FN9O4S/c1-12(7-15-22-8-13(21)9-23-15)35(31,32)10-16-26-27-18(14-5-6-29(2)28-14)30(16)17-19(33-3)24-11-25-20(17)34-4/h5-6,8-9,11-12H,7,10H2,1-4H3/t12-/m0/s1
• InChIKey: QMGXZTLDWZJIOG-LBPRGKRZSA-N
• XLogP: 0.95
• TPSA: 152.69 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 5-[3-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine (CID 162173921) is 5-[3-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine.

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

The canonical SMILES for 5-[3-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine is COc1ncnc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)Cc2ncc(F)cn2)nnc1-c1ccn(C)n1.

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

The InChIKey is QMGXZTLDWZJIOG-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22FN9O4S/c1-12(7-15-22-8-13(21)9-23-15)35(31,32)10-16-26-27-18(14-5-6-29(2)28-14)30(16)17-19(33-3)24-11-25-20(17)34-4/h5-6,8-9,11-12H,7,10H2,1-4H3/t12-/m0/s1.

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

5-[3-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine has a molecular weight of 503.52 g/mol, XLogP of 0.95, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine is sourced from PubChem (CID 162173921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).