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

C18H24N6O2 — CID 155280587

IUPAC2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
SMILESCCC(Cn1ccc2cnc(Nc3cnn(CC(=O)O)c3)nc21)C(C)C
InChIInChI=1S/C18H24N6O2/c1-4-13(12(2)3)9-23-6-5-14-7-19-18(22-17(14)23)21-15-8-20-24(10-15)11-16(25)26/h5-8,10,12-13H,4,9,11H2,1-3H3,(H,25,26)(H,19,21,22)
InChIKeyYZVCIWIGVIDKPG-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.14
Rot. Bonds8

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

2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid (PubChem CID 155280587) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
PubChem CID155280587
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
SMILESCCC(Cn1ccc2cnc(Nc3cnn(CC(=O)O)c3)nc21)C(C)C
InChIInChI=1S/C18H24N6O2/c1-4-13(12(2)3)9-23-6-5-14-7-19-18(22-17(14)23)21-15-8-20-24(10-15)11-16(25)26/h5-8,10,12-13H,4,9,11H2,1-3H3,(H,25,26)(H,19,21,22)
InChIKeyYZVCIWIGVIDKPG-UHFFFAOYSA-N
XLogP3.14
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid (CID 155280587) is 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid is CCC(Cn1ccc2cnc(Nc3cnn(CC(=O)O)c3)nc21)C(C)C.
What is the InChIKey of 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is YZVCIWIGVIDKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-4-13(12(2)3)9-23-6-5-14-7-19-18(22-17(14)23)21-15-8-20-24(10-15)11-16(25)26/h5-8,10,12-13H,4,9,11H2,1-3H3,(H,25,26)(H,19,21,22).
What are the key properties of 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid?
2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 356.43 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 155280587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).