prop-1-enyl 2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]acetate

C21H21N7O2 — CID 91113024

IUPACprop-1-enyl 2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]acetate
SMILESCC=COC(=O)Cn1cc(-c2cnc3[nH]cc(-c4cc(CC)nc(N)n4)c3c2)cn1
InChIInChI=1S/C21H21N7O2/c1-3-5-30-19(29)12-28-11-14(9-25-28)13-6-16-17(10-24-20(16)23-8-13)18-7-15(4-2)26-21(22)27-18/h3,5-11H,4,12H2,1-2H3,(H,23,24)(H2,22,26,27)
InChIKeyWSYITLTXEHRDIR-UHFFFAOYSA-N
MW403.45 g/mol
LogP3.10
Rot. Bonds6

About prop-1-enyl 2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]acetate

prop-1-enyl 2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]acetate (PubChem CID 91113024) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is prop-1-enyl 2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameprop-1-enyl 2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]acetate
PubChem CID91113024
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Nameprop-1-enyl 2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]acetate
SMILESCC=COC(=O)Cn1cc(-c2cnc3[nH]cc(-c4cc(CC)nc(N)n4)c3c2)cn1
InChIInChI=1S/C21H21N7O2/c1-3-5-30-19(29)12-28-11-14(9-25-28)13-6-16-17(10-24-20(16)23-8-13)18-7-15(4-2)26-21(22)27-18/h3,5-11H,4,12H2,1-2H3,(H,23,24)(H2,22,26,27)
InChIKeyWSYITLTXEHRDIR-UHFFFAOYSA-N
XLogP3.10
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze prop-1-enyl 2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]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

Frequently Asked Questions

What is the IUPAC name of prop-1-enyl 2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]acetate?
The IUPAC name of prop-1-enyl 2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]acetate (CID 91113024) is prop-1-enyl 2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]acetate.
What is the SMILES notation for prop-1-enyl 2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]acetate?
The canonical SMILES for prop-1-enyl 2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]acetate is CC=COC(=O)Cn1cc(-c2cnc3[nH]cc(-c4cc(CC)nc(N)n4)c3c2)cn1.
What is the InChIKey of prop-1-enyl 2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]acetate?
The InChIKey is WSYITLTXEHRDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-3-5-30-19(29)12-28-11-14(9-25-28)13-6-16-17(10-24-20(16)23-8-13)18-7-15(4-2)26-21(22)27-18/h3,5-11H,4,12H2,1-2H3,(H,23,24)(H2,22,26,27).
What are the key properties of prop-1-enyl 2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]acetate?
prop-1-enyl 2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]acetate has a molecular weight of 403.45 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-enyl 2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]acetate is sourced from PubChem (CID 91113024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).