(2S)-1-(4,4-difluoropiperidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one

C21H28F2N8O — CID 134519761

IUPAC(2S)-1-(4,4-difluoropiperidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one
SMILESCC[C@H](Nc1ncnc2c1nc(-c1cnn(CC)c1C)n2C)C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C21H28F2N8O/c1-5-15(20(32)30-9-7-21(22,23)8-10-30)27-17-16-19(25-12-24-17)29(4)18(28-16)14-11-26-31(6-2)13(14)3/h11-12,15H,5-10H2,1-4H3,(H,24,25,27)/t15-/m0/s1
InChIKeyFTWVQWDCMSVRMY-HNNXBMFYSA-N
MW446.51 g/mol
LogP3.00
Rot. Bonds6

About (2S)-1-(4,4-difluoropiperidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one

(2S)-1-(4,4-difluoropiperidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one (PubChem CID 134519761) has the molecular formula C21H28F2N8O and a molecular weight of 446.51 g/mol. Its IUPAC name is (2S)-1-(4,4-difluoropiperidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one.

Molecular Properties

Compound Name(2S)-1-(4,4-difluoropiperidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one
PubChem CID134519761
Molecular FormulaC21H28F2N8O
Molecular Weight446.51 g/mol
Exact Mass446.24
IUPAC Name(2S)-1-(4,4-difluoropiperidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one
SMILESCC[C@H](Nc1ncnc2c1nc(-c1cnn(CC)c1C)n2C)C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C21H28F2N8O/c1-5-15(20(32)30-9-7-21(22,23)8-10-30)27-17-16-19(25-12-24-17)29(4)18(28-16)14-11-26-31(6-2)13(14)3/h11-12,15H,5-10H2,1-4H3,(H,24,25,27)/t15-/m0/s1
InChIKeyFTWVQWDCMSVRMY-HNNXBMFYSA-N
XLogP3.00
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-1-(4,4-difluoropiperidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one with MolForge

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Related Compounds

cyclopropyl-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90168602
[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 90168778
1-[(3S)-3-[[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168822
5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122181645
5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122181674
5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122181675
5-[(3S,4S)-3-amino-4-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122181676
N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122196169
N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122196173
US10329294, Example 90
CID 122516506
1-[3-[[8-(1-Ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]azetidin-1-yl]propan-1-one
CID 74763795
[3-[[8-(1-Ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]azetidin-1-yl]-(oxan-4-yl)methanone
CID 74763798

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4,4-difluoropiperidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one?
The IUPAC name of (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) is (2S)-1-(4,4-difluoropiperidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one.
What is the SMILES notation for (2S)-1-(4,4-difluoropiperidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one?
The canonical SMILES for (2S)-1-(4,4-difluoropiperidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one is CC[C@H](Nc1ncnc2c1nc(-c1cnn(CC)c1C)n2C)C(=O)N1CCC(F)(F)CC1.
What is the InChIKey of (2S)-1-(4,4-difluoropiperidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one?
The InChIKey is FTWVQWDCMSVRMY-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28F2N8O/c1-5-15(20(32)30-9-7-21(22,23)8-10-30)27-17-16-19(25-12-24-17)29(4)18(28-16)14-11-26-31(6-2)13(14)3/h11-12,15H,5-10H2,1-4H3,(H,24,25,27)/t15-/m0/s1.
What are the key properties of (2S)-1-(4,4-difluoropiperidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one?
(2S)-1-(4,4-difluoropiperidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one has a molecular weight of 446.51 g/mol, XLogP of 3.00, 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-difluoropiperidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one is sourced from PubChem (CID 134519761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).