[(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone

C22H26N6O4 — CID 155521814

IUPAC[(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESCOc1ccc(-c2nc3c(O[C@H]4CCN(C(=O)C5CCOCC5)C4)ncnc3n2C)cn1
InChIInChI=1S/C22H26N6O4/c1-27-19(15-3-4-17(30-2)23-11-15)26-18-20(27)24-13-25-21(18)32-16-5-8-28(12-16)22(29)14-6-9-31-10-7-14/h3-4,11,13-14,16H,5-10,12H2,1-2H3/t16-/m0/s1
InChIKeyJJGWUTICBGFVEG-INIZCTEOSA-N
MW438.49 g/mol
LogP1.84
Rot. Bonds5

About [(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone

[(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 155521814) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is [(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone
PubChem CID155521814
Molecular FormulaC22H26N6O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC Name[(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESCOc1ccc(-c2nc3c(O[C@H]4CCN(C(=O)C5CCOCC5)C4)ncnc3n2C)cn1
InChIInChI=1S/C22H26N6O4/c1-27-19(15-3-4-17(30-2)23-11-15)26-18-20(27)24-13-25-21(18)32-16-5-8-28(12-16)22(29)14-6-9-31-10-7-14/h3-4,11,13-14,16H,5-10,12H2,1-2H3/t16-/m0/s1
InChIKeyJJGWUTICBGFVEG-INIZCTEOSA-N
XLogP1.84
TPSA104.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone (CID 155521814) is [(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone is COc1ccc(-c2nc3c(O[C@H]4CCN(C(=O)C5CCOCC5)C4)ncnc3n2C)cn1.
What is the InChIKey of [(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is JJGWUTICBGFVEG-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26N6O4/c1-27-19(15-3-4-17(30-2)23-11-15)26-18-20(27)24-13-25-21(18)32-16-5-8-28(12-16)22(29)14-6-9-31-10-7-14/h3-4,11,13-14,16H,5-10,12H2,1-2H3/t16-/m0/s1.
What are the key properties of [(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone?
[(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 438.49 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 155521814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).