1-[(3S)-3-[9-ethyl-8-(trifluoromethyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one

C15H18F3N5O2 — CID 90166500

IUPAC1-[(3S)-3-[9-ethyl-8-(trifluoromethyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Oc2ncnc3c2nc(C(F)(F)F)n3CC)C1
InChIInChI=1S/C15H18F3N5O2/c1-3-10(24)22-6-5-9(7-22)25-13-11-12(19-8-20-13)23(4-2)14(21-11)15(16,17)18/h8-9H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyPZNJWWCYQHJKQH-VIFPVBQESA-N
MW357.34 g/mol
LogP2.25
Rot. Bonds4

About 1-[(3S)-3-[9-ethyl-8-(trifluoromethyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one

1-[(3S)-3-[9-ethyl-8-(trifluoromethyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one (PubChem CID 90166500) has the molecular formula C15H18F3N5O2 and a molecular weight of 357.34 g/mol. Its IUPAC name is 1-[(3S)-3-[9-ethyl-8-(trifluoromethyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[9-ethyl-8-(trifluoromethyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
PubChem CID90166500
Molecular FormulaC15H18F3N5O2
Molecular Weight357.34 g/mol
Exact Mass357.14
IUPAC Name1-[(3S)-3-[9-ethyl-8-(trifluoromethyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Oc2ncnc3c2nc(C(F)(F)F)n3CC)C1
InChIInChI=1S/C15H18F3N5O2/c1-3-10(24)22-6-5-9(7-22)25-13-11-12(19-8-20-13)23(4-2)14(21-11)15(16,17)18/h8-9H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyPZNJWWCYQHJKQH-VIFPVBQESA-N
XLogP2.25
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[9-ethyl-8-(trifluoromethyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[9-ethyl-8-(trifluoromethyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one (CID 90166500) is 1-[(3S)-3-[9-ethyl-8-(trifluoromethyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[9-ethyl-8-(trifluoromethyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[9-ethyl-8-(trifluoromethyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](Oc2ncnc3c2nc(C(F)(F)F)n3CC)C1.
What is the InChIKey of 1-[(3S)-3-[9-ethyl-8-(trifluoromethyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The InChIKey is PZNJWWCYQHJKQH-VIFPVBQESA-N. The full InChI is InChI=1S/C15H18F3N5O2/c1-3-10(24)22-6-5-9(7-22)25-13-11-12(19-8-20-13)23(4-2)14(21-11)15(16,17)18/h8-9H,3-7H2,1-2H3/t9-/m0/s1.
What are the key properties of 1-[(3S)-3-[9-ethyl-8-(trifluoromethyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
1-[(3S)-3-[9-ethyl-8-(trifluoromethyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one has a molecular weight of 357.34 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[9-ethyl-8-(trifluoromethyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 90166500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).