1-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one

C23H30F2N8O — CID 134519678

IUPAC1-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-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)N1C[C@@H](C)C(F)(F)[C@@H](C)C1
InChIInChI=1S/C23H30F2N8O/c1-6-17(22(34)32-10-13(3)23(24,25)14(4)11-32)30-19-18-21(29-12-28-19)33(7-2)20(31-18)16-8-26-15(5)27-9-16/h8-9,12-14,17H,6-7,10-11H2,1-5H3,(H,28,29,30)/t13-,14+,17?
InChIKeyUZUOCAARXNCASE-VMZNBEPHSA-N
MW472.54 g/mol
LogP3.55
Rot. Bonds6

About 1-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one

1-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one (PubChem CID 134519678) has the molecular formula C23H30F2N8O and a molecular weight of 472.54 g/mol. Its IUPAC name is 1-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one.

Molecular Properties

Compound Name1-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one
PubChem CID134519678
Molecular FormulaC23H30F2N8O
Molecular Weight472.54 g/mol
Exact Mass472.25
IUPAC Name1-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-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)N1C[C@@H](C)C(F)(F)[C@@H](C)C1
InChIInChI=1S/C23H30F2N8O/c1-6-17(22(34)32-10-13(3)23(24,25)14(4)11-32)30-19-18-21(29-12-28-19)33(7-2)20(31-18)16-8-26-15(5)27-9-16/h8-9,12-14,17H,6-7,10-11H2,1-5H3,(H,28,29,30)/t13-,14+,17?
InChIKeyUZUOCAARXNCASE-VMZNBEPHSA-N
XLogP3.55
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one?
The IUPAC name of 1-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one (CID 134519678) is 1-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one.
What is the SMILES notation for 1-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one?
The canonical SMILES for 1-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-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)N1C[C@@H](C)C(F)(F)[C@@H](C)C1.
What is the InChIKey of 1-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one?
The InChIKey is UZUOCAARXNCASE-VMZNBEPHSA-N. The full InChI is InChI=1S/C23H30F2N8O/c1-6-17(22(34)32-10-13(3)23(24,25)14(4)11-32)30-19-18-21(29-12-28-19)33(7-2)20(31-18)16-8-26-15(5)27-9-16/h8-9,12-14,17H,6-7,10-11H2,1-5H3,(H,28,29,30)/t13-,14+,17?.
What are the key properties of 1-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one?
1-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one has a molecular weight of 472.54 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one is sourced from PubChem (CID 134519678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).