ethyl (2R,3S)-3-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-2-methylbutanoate

C14H21N5O2 — CID 99843622

IUPACethyl (2R,3S)-3-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-2-methylbutanoate
SMILESCCOC(=O)[C@H](C)[C@H](C)Nc1nc(C)nc2c1cnn2C
InChIInChI=1S/C14H21N5O2/c1-6-21-14(20)8(2)9(3)16-12-11-7-15-19(5)13(11)18-10(4)17-12/h7-9H,6H2,1-5H3,(H,16,17,18)/t8-,9+/m1/s1
InChIKeyPSDFKIYLIIQBGV-BDAKNGLRSA-N
MW291.36 g/mol
LogP1.67
Rot. Bonds5

About ethyl (2R,3S)-3-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-2-methylbutanoate

ethyl (2R,3S)-3-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-2-methylbutanoate (PubChem CID 99843622) has the molecular formula C14H21N5O2 and a molecular weight of 291.36 g/mol. Its IUPAC name is ethyl (2R,3S)-3-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-2-methylbutanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-2-methylbutanoate
PubChem CID99843622
Molecular FormulaC14H21N5O2
Molecular Weight291.36 g/mol
Exact Mass291.17
IUPAC Nameethyl (2R,3S)-3-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-2-methylbutanoate
SMILESCCOC(=O)[C@H](C)[C@H](C)Nc1nc(C)nc2c1cnn2C
InChIInChI=1S/C14H21N5O2/c1-6-21-14(20)8(2)9(3)16-12-11-7-15-19(5)13(11)18-10(4)17-12/h7-9H,6H2,1-5H3,(H,16,17,18)/t8-,9+/m1/s1
InChIKeyPSDFKIYLIIQBGV-BDAKNGLRSA-N
XLogP1.67
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one
CID 95286404
N-(3,3-dichloroprop-2-enyl)-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 138019388
(2S)-1-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-methoxypropan-2-ol
CID 95729205
N-methyl-2-[(1-methyl-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pentanamide
CID 56886040
1,6-dimethyl-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 134587658
ethyl 2-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]acetate
CID 63222156
ethyl (2S,3R)-3-[(5-chloropyrimidin-4-yl)amino]-2-methylbutanoate
CID 100662469
ethyl 2-[[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]acetate
CID 56885001
ethyl 4-chloro-1-methylpyrazolo[5,4-d]pyrimidine-6-carboxylate
CID 86624427
(2S)-3-methyl-2-[[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]butanamide
CID 56913030
ethyl (2R,3S)-3-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylbutanoate
CID 99798308
1,6-dimethyl-N-(pyridin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 166185839

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-2-methylbutanoate?
The IUPAC name of ethyl (2R,3S)-3-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-2-methylbutanoate (CID 99843622) is ethyl (2R,3S)-3-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-2-methylbutanoate.
What is the SMILES notation for ethyl (2R,3S)-3-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-2-methylbutanoate?
The canonical SMILES for ethyl (2R,3S)-3-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-2-methylbutanoate is CCOC(=O)[C@H](C)[C@H](C)Nc1nc(C)nc2c1cnn2C.
What is the InChIKey of ethyl (2R,3S)-3-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-2-methylbutanoate?
The InChIKey is PSDFKIYLIIQBGV-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H21N5O2/c1-6-21-14(20)8(2)9(3)16-12-11-7-15-19(5)13(11)18-10(4)17-12/h7-9H,6H2,1-5H3,(H,16,17,18)/t8-,9+/m1/s1.
What are the key properties of ethyl (2R,3S)-3-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-2-methylbutanoate?
ethyl (2R,3S)-3-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-2-methylbutanoate has a molecular weight of 291.36 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-2-methylbutanoate is sourced from PubChem (CID 99843622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).