2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone;4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-butylpyrimidin-2-amine;1-piperidin-1-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanone

C56H72BBrN16O4 — CID 158977904

IUPAC2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone;4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-butylpyrimidin-2-amine;1-piperidin-1-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanone
SMILESCC1(C)OB(c2cnn(CC(=O)N3CCCCC3)c2)OC1(C)C.CCCCc1cc(-c2c[nH]c3ncc(-c4cnn(CC(=O)N5CCCCC5)c4)cc23)nc(N)n1.CCCCc1cc(-c2c[nH]c3ncc(Br)cc23)nc(N)n1
InChIInChI=1S/C25H30N8O.C16H26BN3O3.C15H16BrN5/c1-2-3-7-19-11-22(31-25(26)30-19)21-14-28-24-20(21)10-17(12-27-24)18-13-29-33(15-18)16-23(34)32-8-5-4-6-9-32;1-15(2)16(3,4)23-17(22-15)13-10-18-20(11-13)12-14(21)19-8-6-5-7-9-19;1-2-3-4-10-6-13(21-15(17)20-10)12-8-19-14-11(12)5-9(16)7-18-14/h10-15H,2-9,16H2,1H3,(H,27,28)(H2,26,30,31);10-11H,5-9,12H2,1-4H3;5-8H,2-4H2,1H3,(H,18,19)(H2,17,20,21)
InChIKeyJOPVEVKEDZSPDL-UHFFFAOYSA-N
MW1124.02 g/mol
LogP8.72
Rot. Bonds14

About 2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone;4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-butylpyrimidin-2-amine;1-piperidin-1-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanone

2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone;4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-butylpyrimidin-2-amine;1-piperidin-1-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanone (PubChem CID 158977904) has the molecular formula C56H72BBrN16O4 and a molecular weight of 1124.02 g/mol. Its IUPAC name is 2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone;4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-butylpyrimidin-2-amine;1-piperidin-1-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone;4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-butylpyrimidin-2-amine;1-piperidin-1-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanone
PubChem CID158977904
Molecular FormulaC56H72BBrN16O4
Molecular Weight1124.02 g/mol
Exact Mass1122.52
IUPAC Name2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone;4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-butylpyrimidin-2-amine;1-piperidin-1-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanone
SMILESCC1(C)OB(c2cnn(CC(=O)N3CCCCC3)c2)OC1(C)C.CCCCc1cc(-c2c[nH]c3ncc(-c4cnn(CC(=O)N5CCCCC5)c4)cc23)nc(N)n1.CCCCc1cc(-c2c[nH]c3ncc(Br)cc23)nc(N)n1
InChIInChI=1S/C25H30N8O.C16H26BN3O3.C15H16BrN5/c1-2-3-7-19-11-22(31-25(26)30-19)21-14-28-24-20(21)10-17(12-27-24)18-13-29-33(15-18)16-23(34)32-8-5-4-6-9-32;1-15(2)16(3,4)23-17(22-15)13-10-18-20(11-13)12-14(21)19-8-6-5-7-9-19;1-2-3-4-10-6-13(21-15(17)20-10)12-8-19-14-11(12)5-9(16)7-18-14/h10-15H,2-9,16H2,1H3,(H,27,28)(H2,26,30,31);10-11H,5-9,12H2,1-4H3;5-8H,2-4H2,1H3,(H,18,19)(H2,17,20,21)
InChIKeyJOPVEVKEDZSPDL-UHFFFAOYSA-N
XLogP8.72
TPSA255.68 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001124.02
LogP ≤ 58.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone;4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-butylpyrimidin-2-amine;1-piperidin-1-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromo-1-ethylpyrazol-3-yl)-6-methylpyridine;2-(4-bromo-1H-pyrazol-5-yl)-6-methylpyridine;N-[6-[1-ethyl-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]formamide;6-[1-ethyl-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-3-isocyanoimidazo[1,2-a]pyridine;ethyl trifluoromethanesulfonate;3-isocyano-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine;methane
CID 157058004
1-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one;8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-amine;tert-butyl 4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate;1-(2,2-difluoroethyl)pyrazol-4-amine;1-[4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one
CID 157309294
1-(4-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole;N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7H-cyclopenta[b]pyridin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 157398263
5-bromo-4-chloro-3-phenyl-7H-pyrrolo[2,3-c]pyridazine;2-[4-chloro-3-(1,1-difluoroethyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-pyridin-2-ylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-pyrrolidin-1-ylpyrazolo[3,4-c]pyridazine
CID 160075663
1-(4-aminobutyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]carbamate;tert-butyl N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]carbamate;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine;2,2,2-trifluoroacetic acid
CID 162234139
2-[4-[3-(2-amino-6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 44594560
2-[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 58425549
2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone
CID 58425575
2-[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone
CID 58425584
2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 67041099
2-[4-[3-[2-amino-6-[(1S)-1-pyridin-4-ylethyl]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone
CID 68311434
(2S)-1-prop-2-enoyl-N-[2-[4-pyrazolo[1,5-b]pyridazin-3-yl-5-[1-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethylamino]ethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]pyrrolidine-2-carboxamide
CID 138500180

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone;4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-butylpyrimidin-2-amine;1-piperidin-1-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanone?
The IUPAC name of 2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone;4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-butylpyrimidin-2-amine;1-piperidin-1-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanone (CID 158977904) is 2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone;4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-butylpyrimidin-2-amine;1-piperidin-1-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone;4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-butylpyrimidin-2-amine;1-piperidin-1-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanone?
The canonical SMILES for 2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone;4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-butylpyrimidin-2-amine;1-piperidin-1-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanone is CC1(C)OB(c2cnn(CC(=O)N3CCCCC3)c2)OC1(C)C.CCCCc1cc(-c2c[nH]c3ncc(-c4cnn(CC(=O)N5CCCCC5)c4)cc23)nc(N)n1.CCCCc1cc(-c2c[nH]c3ncc(Br)cc23)nc(N)n1.
What is the InChIKey of 2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone;4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-butylpyrimidin-2-amine;1-piperidin-1-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanone?
The InChIKey is JOPVEVKEDZSPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O.C16H26BN3O3.C15H16BrN5/c1-2-3-7-19-11-22(31-25(26)30-19)21-14-28-24-20(21)10-17(12-27-24)18-13-29-33(15-18)16-23(34)32-8-5-4-6-9-32;1-15(2)16(3,4)23-17(22-15)13-10-18-20(11-13)12-14(21)19-8-6-5-7-9-19;1-2-3-4-10-6-13(21-15(17)20-10)12-8-19-14-11(12)5-9(16)7-18-14/h10-15H,2-9,16H2,1H3,(H,27,28)(H2,26,30,31);10-11H,5-9,12H2,1-4H3;5-8H,2-4H2,1H3,(H,18,19)(H2,17,20,21).
What are the key properties of 2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone;4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-butylpyrimidin-2-amine;1-piperidin-1-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanone?
2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone;4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-butylpyrimidin-2-amine;1-piperidin-1-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanone has a molecular weight of 1124.02 g/mol, XLogP of 8.72, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone;4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-butylpyrimidin-2-amine;1-piperidin-1-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 158977904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).