2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-(2-methylsulfonylpyrimidin-5-yl)-1H-imidazo[4,5-b]pyridine

C17H16ClN5O5S — CID 138508710

About 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-(2-methylsulfonylpyrimidin-5-yl)-1H-imidazo[4,5-b]pyridine

2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-(2-methylsulfonylpyrimidin-5-yl)-1H-imidazo[4,5-b]pyridine (PubChem CID 138508710) has the molecular formula C17H16ClN5O5S and a molecular weight of 437.87 g/mol. Its IUPAC name is 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-(2-methylsulfonylpyrimidin-5-yl)-1H-imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-(2-methylsulfonylpyrimidin-5-yl)-1H-imidazo[4,5-b]pyridine
• PubChem CID: 138508710
• Molecular Formula: C17H16ClN5O5S
• Molecular Weight: 437.87 g/mol
• Exact Mass: 437.06
• IUPAC Name: 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-(2-methylsulfonylpyrimidin-5-yl)-1H-imidazo[4,5-b]pyridine
• SMILES: CS(=O)(=O)c1ncc(-c2nc3nc(OC4CO[C@@H]5CCO[C@H]45)[nH]c3cc2Cl)cn1
• InChI: InChI=1S/C17H16ClN5O5S/c1-29(24,25)17-19-5-8(6-20-17)13-9(18)4-10-15(22-13)23-16(21-10)28-12-7-27-11-2-3-26-14(11)12/h4-6,11-12,14H,2-3,7H2,1H3,(H,21,22,23)/t11-,12?,14+/m1/s1
• InChIKey: HAQHLSHIHLOAEY-SOGVLRHJSA-N
• XLogP: 1.41
• TPSA: 129.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.87
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-(2-methylsulfonylpyrimidin-5-yl)-1H-imidazo[4,5-b]pyridine?

The IUPAC name of 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-(2-methylsulfonylpyrimidin-5-yl)-1H-imidazo[4,5-b]pyridine (CID 138508710) is 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-(2-methylsulfonylpyrimidin-5-yl)-1H-imidazo[4,5-b]pyridine.

What is the SMILES notation for 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-(2-methylsulfonylpyrimidin-5-yl)-1H-imidazo[4,5-b]pyridine?

The canonical SMILES for 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-(2-methylsulfonylpyrimidin-5-yl)-1H-imidazo[4,5-b]pyridine is CS(=O)(=O)c1ncc(-c2nc3nc(OC4CO[C@@H]5CCO[C@H]45)[nH]c3cc2Cl)cn1.

What is the InChIKey of 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-(2-methylsulfonylpyrimidin-5-yl)-1H-imidazo[4,5-b]pyridine?

The InChIKey is HAQHLSHIHLOAEY-SOGVLRHJSA-N. The full InChI is InChI=1S/C17H16ClN5O5S/c1-29(24,25)17-19-5-8(6-20-17)13-9(18)4-10-15(22-13)23-16(21-10)28-12-7-27-11-2-3-26-14(11)12/h4-6,11-12,14H,2-3,7H2,1H3,(H,21,22,23)/t11-,12?,14+/m1/s1.

What are the key properties of 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-(2-methylsulfonylpyrimidin-5-yl)-1H-imidazo[4,5-b]pyridine?

2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-(2-methylsulfonylpyrimidin-5-yl)-1H-imidazo[4,5-b]pyridine has a molecular weight of 437.87 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-(2-methylsulfonylpyrimidin-5-yl)-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 138508710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).