2-[4-[[7-[(2S)-2-(2-hydroxyethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid

C18H24N6O3 — CID 155316922

IUPAC2-[4-[[7-[(2S)-2-(2-hydroxyethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
SMILESCC(C)[C@H](CCO)Cn1ccc2cnc(Nc3cnn(CC(=O)O)c3)nc21
InChIInChI=1S/C18H24N6O3/c1-12(2)14(4-6-25)9-23-5-3-13-7-19-18(22-17(13)23)21-15-8-20-24(10-15)11-16(26)27/h3,5,7-8,10,12,14,25H,4,6,9,11H2,1-2H3,(H,26,27)(H,19,21,22)/t14-/m1/s1
InChIKeySSSGOZWREBJAAQ-CQSZACIVSA-N
MW372.43 g/mol
LogP2.11
Rot. Bonds9

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

2-[4-[[7-[(2S)-2-(2-hydroxyethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid (PubChem CID 155316922) has the molecular formula C18H24N6O3 and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-[4-[[7-[(2S)-2-(2-hydroxyethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[7-[(2S)-2-(2-hydroxyethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
PubChem CID155316922
Molecular FormulaC18H24N6O3
Molecular Weight372.43 g/mol
Exact Mass372.19
IUPAC Name2-[4-[[7-[(2S)-2-(2-hydroxyethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
SMILESCC(C)[C@H](CCO)Cn1ccc2cnc(Nc3cnn(CC(=O)O)c3)nc21
InChIInChI=1S/C18H24N6O3/c1-12(2)14(4-6-25)9-23-5-3-13-7-19-18(22-17(13)23)21-15-8-20-24(10-15)11-16(26)27/h3,5,7-8,10,12,14,25H,4,6,9,11H2,1-2H3,(H,26,27)(H,19,21,22)/t14-/m1/s1
InChIKeySSSGOZWREBJAAQ-CQSZACIVSA-N
XLogP2.11
TPSA118.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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-(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-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
2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopentan-1-one
CID 161462450
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-[(2S)-2-(2-hydroxyethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[7-[(2S)-2-(2-hydroxyethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid (CID 155316922) is 2-[4-[[7-[(2S)-2-(2-hydroxyethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[7-[(2S)-2-(2-hydroxyethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[7-[(2S)-2-(2-hydroxyethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid is CC(C)[C@H](CCO)Cn1ccc2cnc(Nc3cnn(CC(=O)O)c3)nc21.
What is the InChIKey of 2-[4-[[7-[(2S)-2-(2-hydroxyethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is SSSGOZWREBJAAQ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H24N6O3/c1-12(2)14(4-6-25)9-23-5-3-13-7-19-18(22-17(13)23)21-15-8-20-24(10-15)11-16(26)27/h3,5,7-8,10,12,14,25H,4,6,9,11H2,1-2H3,(H,26,27)(H,19,21,22)/t14-/m1/s1.
What are the key properties of 2-[4-[[7-[(2S)-2-(2-hydroxyethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid?
2-[4-[[7-[(2S)-2-(2-hydroxyethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 372.43 g/mol, XLogP of 2.11, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-[(2S)-2-(2-hydroxyethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 155316922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).