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

C22H32N6O3 — CID 155280664

IUPAC3-hydroxybutan-2-yl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
SMILESCCC(Cn1ccc2cnc(Nc3cnn(CC(=O)OC(C)C(C)O)c3)nc21)C(C)C
InChIInChI=1S/C22H32N6O3/c1-6-17(14(2)3)11-27-8-7-18-9-23-22(26-21(18)27)25-19-10-24-28(12-19)13-20(30)31-16(5)15(4)29/h7-10,12,14-17,29H,6,11,13H2,1-5H3,(H,23,25,26)
InChIKeyKDNXSIUWXJSIFY-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.37
Rot. Bonds10

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

3-hydroxybutan-2-yl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate (PubChem CID 155280664) has the molecular formula C22H32N6O3 and a molecular weight of 428.54 g/mol. Its IUPAC name is 3-hydroxybutan-2-yl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate.

Molecular Properties

Compound Name3-hydroxybutan-2-yl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
PubChem CID155280664
Molecular FormulaC22H32N6O3
Molecular Weight428.54 g/mol
Exact Mass428.25
IUPAC Name3-hydroxybutan-2-yl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
SMILESCCC(Cn1ccc2cnc(Nc3cnn(CC(=O)OC(C)C(C)O)c3)nc21)C(C)C
InChIInChI=1S/C22H32N6O3/c1-6-17(14(2)3)11-27-8-7-18-9-23-22(26-21(18)27)25-19-10-24-28(12-19)13-20(30)31-16(5)15(4)29/h7-10,12,14-17,29H,6,11,13H2,1-5H3,(H,23,25,26)
InChIKeyKDNXSIUWXJSIFY-UHFFFAOYSA-N
XLogP3.37
TPSA107.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[(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
ethyl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
CID 155280611
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
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
2-[4-[[7-[(2S)-2-(2-hydroxyethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
CID 155316922
[(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
2-[4-[[7-(2-ethylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
CID 155272438
2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
CID 175221994
ethyl 2-[4-[[7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
CID 155280573
2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopentan-1-one
CID 161462450
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 3-hydroxybutan-2-yl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The IUPAC name of 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) is 3-hydroxybutan-2-yl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate.
What is the SMILES notation for 3-hydroxybutan-2-yl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The canonical SMILES for 3-hydroxybutan-2-yl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate is CCC(Cn1ccc2cnc(Nc3cnn(CC(=O)OC(C)C(C)O)c3)nc21)C(C)C.
What is the InChIKey of 3-hydroxybutan-2-yl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The InChIKey is KDNXSIUWXJSIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O3/c1-6-17(14(2)3)11-27-8-7-18-9-23-22(26-21(18)27)25-19-10-24-28(12-19)13-20(30)31-16(5)15(4)29/h7-10,12,14-17,29H,6,11,13H2,1-5H3,(H,23,25,26).
What are the key properties of 3-hydroxybutan-2-yl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
3-hydroxybutan-2-yl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate has a molecular weight of 428.54 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutan-2-yl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate is sourced from PubChem (CID 155280664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).