2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid

C16H20N6O3 — CID 175221994

IUPAC2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
SMILESCCC(CO)Cn1ccc2cnc(Nc3cnn(CC(=O)O)c3)nc21
InChIInChI=1S/C16H20N6O3/c1-2-11(10-23)7-21-4-3-12-5-17-16(20-15(12)21)19-13-6-18-22(8-13)9-14(24)25/h3-6,8,11,23H,2,7,9-10H2,1H3,(H,24,25)(H,17,19,20)
InChIKeyAROIRLWUVMNSRT-UHFFFAOYSA-N
MW344.38 g/mol
LogP1.47
Rot. Bonds8

About 2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid

2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid (PubChem CID 175221994) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is 2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
PubChem CID175221994
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Name2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
SMILESCCC(CO)Cn1ccc2cnc(Nc3cnn(CC(=O)O)c3)nc21
InChIInChI=1S/C16H20N6O3/c1-2-11(10-23)7-21-4-3-12-5-17-16(20-15(12)21)19-13-6-18-22(8-13)9-14(24)25/h3-6,8,11,23H,2,7,9-10H2,1H3,(H,24,25)(H,17,19,20)
InChIKeyAROIRLWUVMNSRT-UHFFFAOYSA-N
XLogP1.47
TPSA118.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid with MolForge

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Related Compounds

2-[4-[[7-(2-ethylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
CID 155272438
2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
CID 155280587
2-[4-[[7-[(2S)-2-(2-hydroxyethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
CID 155316922
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
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-cyanoethyl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
CID 155280654
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
[(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-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopentan-1-one
CID 161462450

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid (CID 175221994) is 2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid is CCC(CO)Cn1ccc2cnc(Nc3cnn(CC(=O)O)c3)nc21.
What is the InChIKey of 2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is AROIRLWUVMNSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3/c1-2-11(10-23)7-21-4-3-12-5-17-16(20-15(12)21)19-13-6-18-22(8-13)9-14(24)25/h3-6,8,11,23H,2,7,9-10H2,1H3,(H,24,25)(H,17,19,20).
What are the key properties of 2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid?
2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 344.38 g/mol, XLogP of 1.47, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 175221994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).