5-[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(2S)-2-(difluoromethyl)cyclobutyl]-1,2,4-triazol-4-yl]-4-methoxy-6-methylpyrimidine

C22H26ClF2N7O4S — CID 160519053

About 5-[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(2S)-2-(difluoromethyl)cyclobutyl]-1,2,4-triazol-4-yl]-4-methoxy-6-methylpyrimidine

5-[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(2S)-2-(difluoromethyl)cyclobutyl]-1,2,4-triazol-4-yl]-4-methoxy-6-methylpyrimidine (PubChem CID 160519053) has the molecular formula C22H26ClF2N7O4S and a molecular weight of 558.01 g/mol. Its IUPAC name is 5-[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(2S)-2-(difluoromethyl)cyclobutyl]-1,2,4-triazol-4-yl]-4-methoxy-6-methylpyrimidine.

Molecular Properties

• Compound Name: 5-[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(2S)-2-(difluoromethyl)cyclobutyl]-1,2,4-triazol-4-yl]-4-methoxy-6-methylpyrimidine
• PubChem CID: 160519053
• Molecular Formula: C22H26ClF2N7O4S
• Molecular Weight: 558.01 g/mol
• Exact Mass: 557.14
• IUPAC Name: 5-[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(2S)-2-(difluoromethyl)cyclobutyl]-1,2,4-triazol-4-yl]-4-methoxy-6-methylpyrimidine
• SMILES: COc1ncnc(C)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1C1CC[C@@H]1C(F)F
• InChI: InChI=1S/C22H26ClF2N7O4S/c1-11-17(22(36-4)29-10-28-11)32-16(30-31-21(32)15-6-5-14(15)19(24)25)9-37(33,34)12(2)18(35-3)20-26-7-13(23)8-27-20/h7-8,10,12,14-15,18-19H,5-6,9H2,1-4H3/t12-,14-,15?,18-/m0/s1
• InChIKey: QUANCFKUHYOTRJ-MIWIRGQSSA-N
• XLogP: 3.27
• TPSA: 134.87 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.01
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(2S)-2-(difluoromethyl)cyclobutyl]-1,2,4-triazol-4-yl]-4-methoxy-6-methylpyrimidine?

The IUPAC name of 5-[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(2S)-2-(difluoromethyl)cyclobutyl]-1,2,4-triazol-4-yl]-4-methoxy-6-methylpyrimidine (CID 160519053) is 5-[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(2S)-2-(difluoromethyl)cyclobutyl]-1,2,4-triazol-4-yl]-4-methoxy-6-methylpyrimidine.

What is the SMILES notation for 5-[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(2S)-2-(difluoromethyl)cyclobutyl]-1,2,4-triazol-4-yl]-4-methoxy-6-methylpyrimidine?

The canonical SMILES for 5-[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(2S)-2-(difluoromethyl)cyclobutyl]-1,2,4-triazol-4-yl]-4-methoxy-6-methylpyrimidine is COc1ncnc(C)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1C1CC[C@@H]1C(F)F.

What is the InChIKey of 5-[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(2S)-2-(difluoromethyl)cyclobutyl]-1,2,4-triazol-4-yl]-4-methoxy-6-methylpyrimidine?

The InChIKey is QUANCFKUHYOTRJ-MIWIRGQSSA-N. The full InChI is InChI=1S/C22H26ClF2N7O4S/c1-11-17(22(36-4)29-10-28-11)32-16(30-31-21(32)15-6-5-14(15)19(24)25)9-37(33,34)12(2)18(35-3)20-26-7-13(23)8-27-20/h7-8,10,12,14-15,18-19H,5-6,9H2,1-4H3/t12-,14-,15?,18-/m0/s1.

What are the key properties of 5-[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(2S)-2-(difluoromethyl)cyclobutyl]-1,2,4-triazol-4-yl]-4-methoxy-6-methylpyrimidine?

5-[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(2S)-2-(difluoromethyl)cyclobutyl]-1,2,4-triazol-4-yl]-4-methoxy-6-methylpyrimidine has a molecular weight of 558.01 g/mol, XLogP of 3.27, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonylmethyl]-5-[(2S)-2-(difluoromethyl)cyclobutyl]-1,2,4-triazol-4-yl]-4-methoxy-6-methylpyrimidine is sourced from PubChem (CID 160519053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).