oxetan-3-yl 2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate

C21H28N6O3 — CID 155280549

IUPACoxetan-3-yl 2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
SMILESCC[C@H](Cn1ccc2cnc(Nc3cnn(CC(=O)OC4COC4)c3)nc21)C(C)C
InChIInChI=1S/C21H28N6O3/c1-4-15(14(2)3)9-26-6-5-16-7-22-21(25-20(16)26)24-17-8-23-27(10-17)11-19(28)30-18-12-29-13-18/h5-8,10,14-15,18H,4,9,11-13H2,1-3H3,(H,22,24,25)/t15-/m1/s1
InChIKeyFJKDYXKOIBUYHL-OAHLLOKOSA-N
MW412.49 g/mol
LogP3.00
Rot. Bonds9

About oxetan-3-yl 2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate

oxetan-3-yl 2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate (PubChem CID 155280549) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is oxetan-3-yl 2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameoxetan-3-yl 2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
PubChem CID155280549
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Nameoxetan-3-yl 2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
SMILESCC[C@H](Cn1ccc2cnc(Nc3cnn(CC(=O)OC4COC4)c3)nc21)C(C)C
InChIInChI=1S/C21H28N6O3/c1-4-15(14(2)3)9-26-6-5-16-7-22-21(25-20(16)26)24-17-8-23-27(10-17)11-19(28)30-18-12-29-13-18/h5-8,10,14-15,18H,4,9,11-13H2,1-3H3,(H,22,24,25)/t15-/m1/s1
InChIKeyFJKDYXKOIBUYHL-OAHLLOKOSA-N
XLogP3.00
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze oxetan-3-yl 2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
CID 155280611
[(2R)-butan-2-yl] 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
CID 158981645
3-hydroxybutan-2-yl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
CID 155280664
2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
CID 155280587
2-cyanoethyl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
CID 155280654
2-[4-[[7-[(2S)-2-(2-hydroxyethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
CID 155316922
2-[4-[[7-(2-ethylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
CID 155272438
2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopentan-1-one
CID 161462450
2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
CID 175221994
[(2R)-butan-2-yl] 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate;[(2S)-butan-2-yl] 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate;butan-2-yl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-[[7-(2-ethylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate;1-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;2-methylpropyl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
CID 158981643
ethyl 2-[4-[[7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
CID 155280573
3-[2-[(1-ethylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide
CID 68756720

Frequently Asked Questions

What is the IUPAC name of oxetan-3-yl 2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The IUPAC name of oxetan-3-yl 2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate (CID 155280549) is oxetan-3-yl 2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate.
What is the SMILES notation for oxetan-3-yl 2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The canonical SMILES for oxetan-3-yl 2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate is CC[C@H](Cn1ccc2cnc(Nc3cnn(CC(=O)OC4COC4)c3)nc21)C(C)C.
What is the InChIKey of oxetan-3-yl 2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The InChIKey is FJKDYXKOIBUYHL-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-4-15(14(2)3)9-26-6-5-16-7-22-21(25-20(16)26)24-17-8-23-27(10-17)11-19(28)30-18-12-29-13-18/h5-8,10,14-15,18H,4,9,11-13H2,1-3H3,(H,22,24,25)/t15-/m1/s1.
What are the key properties of oxetan-3-yl 2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
oxetan-3-yl 2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate has a molecular weight of 412.49 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-yl 2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate is sourced from PubChem (CID 155280549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).