4-ethyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;methane;pent-2-ynoyl chloride;1H-pyrrolo[2,3-b]pyridine;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one;trichloroalumane

C38H38AlCl4N9O2 — CID 158816347

IUPAC4-ethyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;methane;pent-2-ynoyl chloride;1H-pyrrolo[2,3-b]pyridine;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one;trichloroalumane
SMILESC.CCC#CC(=O)Cl.CCC#CC(=O)c1c[nH]c2ncccc12.CCc1cc(-c2c[nH]c3ncccc23)nc(N)n1.Cl[Al](Cl)Cl.c1cnc2[nH]ccc2c1
InChIInChI=1S/C13H13N5.C12H10N2O.C7H6N2.C5H5ClO.CH4.Al.3ClH/c1-2-8-6-11(18-13(14)17-8)10-7-16-12-9(10)4-3-5-15-12;1-2-3-6-11(15)10-8-14-12-9(10)5-4-7-13-12;1-2-6-3-5-9-7(6)8-4-1;1-2-3-4-5(6)7;;;;;/h3-7H,2H2,1H3,(H,15,16)(H2,14,17,18);4-5,7-8H,2H2,1H3,(H,13,14);1-5H,(H,8,9);2H2,1H3;1H4;;3*1H/q;;;;;+3;;;/p-3
InChIKeyIVHXOZGCSQEQPQ-UHFFFAOYSA-K
MW821.58 g/mol
LogP9.38
Rot. Bonds3

About 4-ethyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;methane;pent-2-ynoyl chloride;1H-pyrrolo[2,3-b]pyridine;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one;trichloroalumane

4-ethyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;methane;pent-2-ynoyl chloride;1H-pyrrolo[2,3-b]pyridine;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one;trichloroalumane (PubChem CID 158816347) has the molecular formula C38H38AlCl4N9O2 and a molecular weight of 821.58 g/mol. Its IUPAC name is 4-ethyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;methane;pent-2-ynoyl chloride;1H-pyrrolo[2,3-b]pyridine;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one;trichloroalumane.

Molecular Properties

Compound Name4-ethyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;methane;pent-2-ynoyl chloride;1H-pyrrolo[2,3-b]pyridine;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one;trichloroalumane
PubChem CID158816347
Molecular FormulaC38H38AlCl4N9O2
Molecular Weight821.58 g/mol
Exact Mass819.17
IUPAC Name4-ethyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;methane;pent-2-ynoyl chloride;1H-pyrrolo[2,3-b]pyridine;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one;trichloroalumane
SMILESC.CCC#CC(=O)Cl.CCC#CC(=O)c1c[nH]c2ncccc12.CCc1cc(-c2c[nH]c3ncccc23)nc(N)n1.Cl[Al](Cl)Cl.c1cnc2[nH]ccc2c1
InChIInChI=1S/C13H13N5.C12H10N2O.C7H6N2.C5H5ClO.CH4.Al.3ClH/c1-2-8-6-11(18-13(14)17-8)10-7-16-12-9(10)4-3-5-15-12;1-2-3-6-11(15)10-8-14-12-9(10)5-4-7-13-12;1-2-6-3-5-9-7(6)8-4-1;1-2-3-4-5(6)7;;;;;/h3-7H,2H2,1H3,(H,15,16)(H2,14,17,18);4-5,7-8H,2H2,1H3,(H,13,14);1-5H,(H,8,9);2H2,1H3;1H4;;3*1H/q;;;;;+3;;;/p-3
InChIKeyIVHXOZGCSQEQPQ-UHFFFAOYSA-K
XLogP9.38
TPSA171.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.58
LogP ≤ 59.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 25164369
1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one
CID 58217085
4-[2-amino-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]butan-1-ol
CID 25164970
4-[3-(1-methylpiperidin-4-yl)propyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 25164771
2-chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 12778217
4-ethyl-6-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 58425566
[2-chloro-6-[(4-chlorophenyl)methylamino]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(4-chlorophenyl)methanamine;2,6-dichloropyridine-3-carbonyl chloride;2,6-dichloropyridine-3-carboxylic acid;(2,6-dichloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1H-pyrrolo[2,3-b]pyridine
CID 159135460
2-(3,4-dichlorophenyl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 63045615
pyrimidin-2-amine;1H-pyrrolo[2,3-b]pyridine
CID 67326610
methanethiol;1H-pyrrolo[2,3-b]pyridine
CID 145094604
N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
CID 57421983
3-(2-amino-6-ethylpyrimidin-4-yl)-N-(piperidin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-amine
CID 44594272

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;methane;pent-2-ynoyl chloride;1H-pyrrolo[2,3-b]pyridine;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one;trichloroalumane?
The IUPAC name of 4-ethyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;methane;pent-2-ynoyl chloride;1H-pyrrolo[2,3-b]pyridine;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one;trichloroalumane (CID 158816347) is 4-ethyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;methane;pent-2-ynoyl chloride;1H-pyrrolo[2,3-b]pyridine;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one;trichloroalumane.
What is the SMILES notation for 4-ethyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;methane;pent-2-ynoyl chloride;1H-pyrrolo[2,3-b]pyridine;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one;trichloroalumane?
The canonical SMILES for 4-ethyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;methane;pent-2-ynoyl chloride;1H-pyrrolo[2,3-b]pyridine;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one;trichloroalumane is C.CCC#CC(=O)Cl.CCC#CC(=O)c1c[nH]c2ncccc12.CCc1cc(-c2c[nH]c3ncccc23)nc(N)n1.Cl[Al](Cl)Cl.c1cnc2[nH]ccc2c1.
What is the InChIKey of 4-ethyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;methane;pent-2-ynoyl chloride;1H-pyrrolo[2,3-b]pyridine;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one;trichloroalumane?
The InChIKey is IVHXOZGCSQEQPQ-UHFFFAOYSA-K. The full InChI is InChI=1S/C13H13N5.C12H10N2O.C7H6N2.C5H5ClO.CH4.Al.3ClH/c1-2-8-6-11(18-13(14)17-8)10-7-16-12-9(10)4-3-5-15-12;1-2-3-6-11(15)10-8-14-12-9(10)5-4-7-13-12;1-2-6-3-5-9-7(6)8-4-1;1-2-3-4-5(6)7;;;;;/h3-7H,2H2,1H3,(H,15,16)(H2,14,17,18);4-5,7-8H,2H2,1H3,(H,13,14);1-5H,(H,8,9);2H2,1H3;1H4;;3*1H/q;;;;;+3;;;/p-3.
What are the key properties of 4-ethyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;methane;pent-2-ynoyl chloride;1H-pyrrolo[2,3-b]pyridine;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one;trichloroalumane?
4-ethyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;methane;pent-2-ynoyl chloride;1H-pyrrolo[2,3-b]pyridine;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one;trichloroalumane has a molecular weight of 821.58 g/mol, XLogP of 9.38, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;methane;pent-2-ynoyl chloride;1H-pyrrolo[2,3-b]pyridine;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one;trichloroalumane is sourced from PubChem (CID 158816347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).