1-[(3S)-3-[8-(difluoromethyl)-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one

C15H19F2N5O2 — CID 90166499

IUPAC1-[(3S)-3-[8-(difluoromethyl)-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Oc2ncnc3c2nc(C(F)F)n3CC)C1
InChIInChI=1S/C15H19F2N5O2/c1-3-10(23)21-6-5-9(7-21)24-15-11-13(18-8-19-15)22(4-2)14(20-11)12(16)17/h8-9,12H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyDUAHEWVIPDLLGK-VIFPVBQESA-N
MW339.35 g/mol
LogP2.17
Rot. Bonds5

About 1-[(3S)-3-[8-(difluoromethyl)-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one

1-[(3S)-3-[8-(difluoromethyl)-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one (PubChem CID 90166499) has the molecular formula C15H19F2N5O2 and a molecular weight of 339.35 g/mol. Its IUPAC name is 1-[(3S)-3-[8-(difluoromethyl)-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[8-(difluoromethyl)-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one
PubChem CID90166499
Molecular FormulaC15H19F2N5O2
Molecular Weight339.35 g/mol
Exact Mass339.15
IUPAC Name1-[(3S)-3-[8-(difluoromethyl)-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Oc2ncnc3c2nc(C(F)F)n3CC)C1
InChIInChI=1S/C15H19F2N5O2/c1-3-10(23)21-6-5-9(7-21)24-15-11-13(18-8-19-15)22(4-2)14(20-11)12(16)17/h8-9,12H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyDUAHEWVIPDLLGK-VIFPVBQESA-N
XLogP2.17
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[8-(difluoromethyl)-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[8-(difluoromethyl)-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one (CID 90166499) is 1-[(3S)-3-[8-(difluoromethyl)-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[8-(difluoromethyl)-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[8-(difluoromethyl)-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](Oc2ncnc3c2nc(C(F)F)n3CC)C1.
What is the InChIKey of 1-[(3S)-3-[8-(difluoromethyl)-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The InChIKey is DUAHEWVIPDLLGK-VIFPVBQESA-N. The full InChI is InChI=1S/C15H19F2N5O2/c1-3-10(23)21-6-5-9(7-21)24-15-11-13(18-8-19-15)22(4-2)14(20-11)12(16)17/h8-9,12H,3-7H2,1-2H3/t9-/m0/s1.
What are the key properties of 1-[(3S)-3-[8-(difluoromethyl)-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
1-[(3S)-3-[8-(difluoromethyl)-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one has a molecular weight of 339.35 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[8-(difluoromethyl)-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 90166499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).