(2S)-1-(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 134519679

IUPAC(2S)-1-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one
SMILESCC[C@H](Nc1ncnc2c1nc(-c1cnc(C)nc1)n2CC)C(=O)N1CC(C)C(F)(F)C(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-/m0/s1
InChIKeyUZUOCAARXNCASE-KVULBXGLSA-N
MW472.54 g/mol
LogP3.55
Rot. Bonds6

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

(2S)-1-(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 134519679) has the molecular formula C23H30F2N8O and a molecular weight of 472.54 g/mol. Its IUPAC name is (2S)-1-(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 Name(2S)-1-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one
PubChem CID134519679
Molecular FormulaC23H30F2N8O
Molecular Weight472.54 g/mol
Exact Mass472.25
IUPAC Name(2S)-1-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one
SMILESCC[C@H](Nc1ncnc2c1nc(-c1cnc(C)nc1)n2CC)C(=O)N1CC(C)C(F)(F)C(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-/m0/s1
InChIKeyUZUOCAARXNCASE-KVULBXGLSA-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

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Launch Full Analysis

Related Compounds

cyclopropyl[(3S)-3-{[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]amino}pyrrolidin-1-yl]methanone
CID 90168938
cyclobutyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90168940
[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone
CID 121483559
1-[(3S)-3-[[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168642
1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168824
1-[(3S)-3-[[8-(2-methylpyrimidin-5-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168839
[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 90168937
(3,3-difluorocyclobutyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90168942
(2S)-1-(4,4-difluoropiperidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one
CID 134519761
(R)-1-(4,4-difluoropiperidin-1-yl)-N-(3,3-dimethylbutan-2-yl)imidazo[1,5-a]pyrazine-3-carboxamide
CID 54585090
N-[(1S)-1-{[cis-4,4-difluoro-3,5-dimethylpiperidin-1-yl]carbonyl}propyl]-9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-amine
CID 124172544
(R and S)-N-{1-[(4,4-difluoropiperidin-1-yl)carbonyl]propyl}-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-amine
CID 124172588

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(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 (2S)-1-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one (CID 134519679) is (2S)-1-(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 (2S)-1-(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 (2S)-1-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one is CC[C@H](Nc1ncnc2c1nc(-c1cnc(C)nc1)n2CC)C(=O)N1CC(C)C(F)(F)C(C)C1.
What is the InChIKey of (2S)-1-(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-KVULBXGLSA-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-/m0/s1.
What are the key properties of (2S)-1-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one?
(2S)-1-(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 (2S)-1-(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 134519679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).