1-[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one

C15H20F2N6O — CID 90158219

IUPAC1-[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Nc2ncnc3c2nc(C(F)F)n3CC)C1
InChIInChI=1S/C15H20F2N6O/c1-3-10(24)22-6-5-9(7-22)20-13-11-14(19-8-18-13)23(4-2)15(21-11)12(16)17/h8-9,12H,3-7H2,1-2H3,(H,18,19,20)
InChIKeyMOHJKIVOFAEZSE-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.21
Rot. Bonds5

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

1-[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one (PubChem CID 90158219) has the molecular formula C15H20F2N6O and a molecular weight of 338.36 g/mol. Its IUPAC name is 1-[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
PubChem CID90158219
Molecular FormulaC15H20F2N6O
Molecular Weight338.36 g/mol
Exact Mass338.17
IUPAC Name1-[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Nc2ncnc3c2nc(C(F)F)n3CC)C1
InChIInChI=1S/C15H20F2N6O/c1-3-10(24)22-6-5-9(7-22)20-13-11-14(19-8-18-13)23(4-2)15(21-11)12(16)17/h8-9,12H,3-7H2,1-2H3,(H,18,19,20)
InChIKeyMOHJKIVOFAEZSE-UHFFFAOYSA-N
XLogP2.21
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one (CID 90158219) is 1-[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCC(Nc2ncnc3c2nc(C(F)F)n3CC)C1.
What is the InChIKey of 1-[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The InChIKey is MOHJKIVOFAEZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N6O/c1-3-10(24)22-6-5-9(7-22)20-13-11-14(19-8-18-13)23(4-2)15(21-11)12(16)17/h8-9,12H,3-7H2,1-2H3,(H,18,19,20).
What are the key properties of 1-[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
1-[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one has a molecular weight of 338.36 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 90158219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).