8-[2-chloro-4-(1-methylsulfonylazetidin-3-yl)oxyphenyl]-6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purine

C26H27ClN6O4S — CID 178029028

About 8-[2-chloro-4-(1-methylsulfonylazetidin-3-yl)oxyphenyl]-6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purine

8-[2-chloro-4-(1-methylsulfonylazetidin-3-yl)oxyphenyl]-6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purine (PubChem CID 178029028) has the molecular formula C26H27ClN6O4S and a molecular weight of 555.06 g/mol. Its IUPAC name is 8-[2-chloro-4-(1-methylsulfonylazetidin-3-yl)oxyphenyl]-6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purine.

Molecular Properties

• Compound Name: 8-[2-chloro-4-(1-methylsulfonylazetidin-3-yl)oxyphenyl]-6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purine
• PubChem CID: 178029028
• Molecular Formula: C26H27ClN6O4S
• Molecular Weight: 555.06 g/mol
• Exact Mass: 554.15
• IUPAC Name: 8-[2-chloro-4-(1-methylsulfonylazetidin-3-yl)oxyphenyl]-6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purine
• SMILES: Cc1ccnc(Cn2c(-c3ccc(OC4CN(S(C)(=O)=O)C4)cc3Cl)nc3c(OC4(C)CC4)ncnc32)c1
• InChI: InChI=1S/C26H27ClN6O4S/c1-16-6-9-28-17(10-16)12-33-23(31-22-24(33)29-15-30-25(22)37-26(2)7-8-26)20-5-4-18(11-21(20)27)36-19-13-32(14-19)38(3,34)35/h4-6,9-11,15,19H,7-8,12-14H2,1-3H3
• InChIKey: NDDMJKUTJAKDTK-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 112.33 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.06
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[2-chloro-4-(1-methylsulfonylazetidin-3-yl)oxyphenyl]-6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purine?

The IUPAC name of 8-[2-chloro-4-(1-methylsulfonylazetidin-3-yl)oxyphenyl]-6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purine (CID 178029028) is 8-[2-chloro-4-(1-methylsulfonylazetidin-3-yl)oxyphenyl]-6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purine.

What is the SMILES notation for 8-[2-chloro-4-(1-methylsulfonylazetidin-3-yl)oxyphenyl]-6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purine?

The canonical SMILES for 8-[2-chloro-4-(1-methylsulfonylazetidin-3-yl)oxyphenyl]-6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purine is Cc1ccnc(Cn2c(-c3ccc(OC4CN(S(C)(=O)=O)C4)cc3Cl)nc3c(OC4(C)CC4)ncnc32)c1.

What is the InChIKey of 8-[2-chloro-4-(1-methylsulfonylazetidin-3-yl)oxyphenyl]-6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purine?

The InChIKey is NDDMJKUTJAKDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O4S/c1-16-6-9-28-17(10-16)12-33-23(31-22-24(33)29-15-30-25(22)37-26(2)7-8-26)20-5-4-18(11-21(20)27)36-19-13-32(14-19)38(3,34)35/h4-6,9-11,15,19H,7-8,12-14H2,1-3H3.

What are the key properties of 8-[2-chloro-4-(1-methylsulfonylazetidin-3-yl)oxyphenyl]-6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purine?

8-[2-chloro-4-(1-methylsulfonylazetidin-3-yl)oxyphenyl]-6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purine has a molecular weight of 555.06 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-chloro-4-(1-methylsulfonylazetidin-3-yl)oxyphenyl]-6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purine is sourced from PubChem (CID 178029028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).