[(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone

C22H23FN8O3 — CID 90166695

IUPAC[(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone
SMILESCCn1c(-c2cnc(OC)c(F)c2)nc2c(O[C@H]3CCN(C(=O)c4cncn4C)C3)ncnc21
InChIInChI=1S/C22H23FN8O3/c1-4-31-18(13-7-15(23)20(33-3)25-8-13)28-17-19(31)26-11-27-21(17)34-14-5-6-30(10-14)22(32)16-9-24-12-29(16)2/h7-9,11-12,14H,4-6,10H2,1-3H3/t14-/m0/s1
InChIKeyGDGODIUBGFVMTJ-AWEZNQCLSA-N
MW466.48 g/mol
LogP2.08
Rot. Bonds6

About [(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone

[(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone (PubChem CID 90166695) has the molecular formula C22H23FN8O3 and a molecular weight of 466.48 g/mol. Its IUPAC name is [(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone
PubChem CID90166695
Molecular FormulaC22H23FN8O3
Molecular Weight466.48 g/mol
Exact Mass466.19
IUPAC Name[(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone
SMILESCCn1c(-c2cnc(OC)c(F)c2)nc2c(O[C@H]3CCN(C(=O)c4cncn4C)C3)ncnc21
InChIInChI=1S/C22H23FN8O3/c1-4-31-18(13-7-15(23)20(33-3)25-8-13)28-17-19(31)26-11-27-21(17)34-14-5-6-30(10-14)22(32)16-9-24-12-29(16)2/h7-9,11-12,14H,4-6,10H2,1-3H3/t14-/m0/s1
InChIKeyGDGODIUBGFVMTJ-AWEZNQCLSA-N
XLogP2.08
TPSA113.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone?
The IUPAC name of [(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone (CID 90166695) is [(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone.
What is the SMILES notation for [(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone?
The canonical SMILES for [(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone is CCn1c(-c2cnc(OC)c(F)c2)nc2c(O[C@H]3CCN(C(=O)c4cncn4C)C3)ncnc21.
What is the InChIKey of [(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone?
The InChIKey is GDGODIUBGFVMTJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23FN8O3/c1-4-31-18(13-7-15(23)20(33-3)25-8-13)28-17-19(31)26-11-27-21(17)34-14-5-6-30(10-14)22(32)16-9-24-12-29(16)2/h7-9,11-12,14H,4-6,10H2,1-3H3/t14-/m0/s1.
What are the key properties of [(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone?
[(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone has a molecular weight of 466.48 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone is sourced from PubChem (CID 90166695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).