[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone

C21H18F3N7O3 — CID 164615349

IUPAC[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone
SMILESCCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(O[C@H]3CCN(C(=O)c4cocn4)C3)ncnc21
InChIInChI=1S/C21H18F3N7O3/c1-2-31-17(12-3-4-15(25-7-12)21(22,23)24)29-16-18(31)26-10-27-19(16)34-13-5-6-30(8-13)20(32)14-9-33-11-28-14/h3-4,7,9-11,13H,2,5-6,8H2,1H3/t13-/m0/s1
InChIKeyJMUDOLHHNHVADW-ZDUSSCGKSA-N
MW473.42 g/mol
LogP3.21
Rot. Bonds5

About [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone

[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone (PubChem CID 164615349) has the molecular formula C21H18F3N7O3 and a molecular weight of 473.42 g/mol. Its IUPAC name is [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone
PubChem CID164615349
Molecular FormulaC21H18F3N7O3
Molecular Weight473.42 g/mol
Exact Mass473.14
IUPAC Name[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone
SMILESCCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(O[C@H]3CCN(C(=O)c4cocn4)C3)ncnc21
InChIInChI=1S/C21H18F3N7O3/c1-2-31-17(12-3-4-15(25-7-12)21(22,23)24)29-16-18(31)26-10-27-19(16)34-13-5-6-30(8-13)20(32)14-9-33-11-28-14/h3-4,7,9-11,13H,2,5-6,8H2,1H3/t13-/m0/s1
InChIKeyJMUDOLHHNHVADW-ZDUSSCGKSA-N
XLogP3.21
TPSA112.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone?
The IUPAC name of [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone (CID 164615349) is [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone.
What is the SMILES notation for [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone?
The canonical SMILES for [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone is CCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(O[C@H]3CCN(C(=O)c4cocn4)C3)ncnc21.
What is the InChIKey of [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone?
The InChIKey is JMUDOLHHNHVADW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18F3N7O3/c1-2-31-17(12-3-4-15(25-7-12)21(22,23)24)29-16-18(31)26-10-27-19(16)34-13-5-6-30(8-13)20(32)14-9-33-11-28-14/h3-4,7,9-11,13H,2,5-6,8H2,1H3/t13-/m0/s1.
What are the key properties of [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone?
[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone has a molecular weight of 473.42 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone is sourced from PubChem (CID 164615349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).