1-(3,3-difluoropiperidin-1-yl)-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one

C21H26F2N8O — CID 134519517

IUPAC1-(3,3-difluoropiperidin-1-yl)-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one
SMILESCCC(Nc1ncnc2c1nc(-c1cnc(C)nc1)n2CC)C(=O)N1CCCC(F)(F)C1
InChIInChI=1S/C21H26F2N8O/c1-4-15(20(32)30-8-6-7-21(22,23)11-30)28-17-16-19(27-12-26-17)31(5-2)18(29-16)14-9-24-13(3)25-10-14/h9-10,12,15H,4-8,11H2,1-3H3,(H,26,27,28)
InChIKeyBYOKDXBEVPRKRO-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.06
Rot. Bonds6

About 1-(3,3-difluoropiperidin-1-yl)-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one

1-(3,3-difluoropiperidin-1-yl)-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one (PubChem CID 134519517) has the molecular formula C21H26F2N8O and a molecular weight of 444.49 g/mol. Its IUPAC name is 1-(3,3-difluoropiperidin-1-yl)-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one.

Molecular Properties

Compound Name1-(3,3-difluoropiperidin-1-yl)-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one
PubChem CID134519517
Molecular FormulaC21H26F2N8O
Molecular Weight444.49 g/mol
Exact Mass444.22
IUPAC Name1-(3,3-difluoropiperidin-1-yl)-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one
SMILESCCC(Nc1ncnc2c1nc(-c1cnc(C)nc1)n2CC)C(=O)N1CCCC(F)(F)C1
InChIInChI=1S/C21H26F2N8O/c1-4-15(20(32)30-8-6-7-21(22,23)11-30)28-17-16-19(27-12-26-17)31(5-2)18(29-16)14-9-24-13(3)25-10-14/h9-10,12,15H,4-8,11H2,1-3H3,(H,26,27,28)
InChIKeyBYOKDXBEVPRKRO-UHFFFAOYSA-N
XLogP3.06
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoropiperidin-1-yl)-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one?
The IUPAC name of 1-(3,3-difluoropiperidin-1-yl)-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one (CID 134519517) is 1-(3,3-difluoropiperidin-1-yl)-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one.
What is the SMILES notation for 1-(3,3-difluoropiperidin-1-yl)-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one?
The canonical SMILES for 1-(3,3-difluoropiperidin-1-yl)-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one is CCC(Nc1ncnc2c1nc(-c1cnc(C)nc1)n2CC)C(=O)N1CCCC(F)(F)C1.
What is the InChIKey of 1-(3,3-difluoropiperidin-1-yl)-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one?
The InChIKey is BYOKDXBEVPRKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N8O/c1-4-15(20(32)30-8-6-7-21(22,23)11-30)28-17-16-19(27-12-26-17)31(5-2)18(29-16)14-9-24-13(3)25-10-14/h9-10,12,15H,4-8,11H2,1-3H3,(H,26,27,28).
What are the key properties of 1-(3,3-difluoropiperidin-1-yl)-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one?
1-(3,3-difluoropiperidin-1-yl)-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one has a molecular weight of 444.49 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoropiperidin-1-yl)-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one is sourced from PubChem (CID 134519517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).