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

C27H29ClN6O4S — CID 178029029

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

8-[2-chloro-4-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxyphenyl]-6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purine (PubChem CID 178029029) has the molecular formula C27H29ClN6O4S and a molecular weight of 569.09 g/mol. Its IUPAC name is 8-[2-chloro-4-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxyphenyl]-6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purine.

Molecular Properties

• Compound Name: 8-[2-chloro-4-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxyphenyl]-6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purine
• PubChem CID: 178029029
• Molecular Formula: C27H29ClN6O4S
• Molecular Weight: 569.09 g/mol
• Exact Mass: 568.17
• IUPAC Name: 8-[2-chloro-4-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxyphenyl]-6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purine
• SMILES: Cc1ccnc(Cn2c(-c3ccc(O[C@H]4CCN(S(C)(=O)=O)C4)cc3Cl)nc3c(OC4(C)CC4)ncnc32)c1
• InChI: InChI=1S/C27H29ClN6O4S/c1-17-6-10-29-18(12-17)14-34-24(32-23-25(34)30-16-31-26(23)38-27(2)8-9-27)21-5-4-19(13-22(21)28)37-20-7-11-33(15-20)39(3,35)36/h4-6,10,12-13,16,20H,7-9,11,14-15H2,1-3H3/t20-/m0/s1
• InChIKey: SGQDQCSDAJCXPB-FQEVSTJZSA-N
• XLogP: 4.24
• TPSA: 112.33 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.09
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 8-[2-chloro-4-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxyphenyl]-6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purine (CID 178029029) is 8-[2-chloro-4-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxyphenyl]-6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purine.

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

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

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

The InChIKey is SGQDQCSDAJCXPB-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H29ClN6O4S/c1-17-6-10-29-18(12-17)14-34-24(32-23-25(34)30-16-31-26(23)38-27(2)8-9-27)21-5-4-19(13-22(21)28)37-20-7-11-33(15-20)39(3,35)36/h4-6,10,12-13,16,20H,7-9,11,14-15H2,1-3H3/t20-/m0/s1.

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

8-[2-chloro-4-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxyphenyl]-6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purine has a molecular weight of 569.09 g/mol, XLogP of 4.24, 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-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxyphenyl]-6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purine is sourced from PubChem (CID 178029029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).