3-bromo-7H-cyclopenta[b]pyridine;4-(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-6-ethylpyrimidin-2-amine;1-(3-bromo-7H-cyclopenta[b]pyridin-5-yl)pent-2-yn-1-one;2-chloro-N,N-dimethylethanamine;4-[3-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7H-cyclopenta[b]pyridin-5-yl]-6-ethylpyrimidin-2-amine;N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine;pent-2-ynoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trichloroalumane

C87H108AlB2Br3Cl5N19O6 — CID 159606664

IUPAC3-bromo-7H-cyclopenta[b]pyridine;4-(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-6-ethylpyrimidin-2-amine;1-(3-bromo-7H-cyclopenta[b]pyridin-5-yl)pent-2-yn-1-one;2-chloro-N,N-dimethylethanamine;4-[3-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7H-cyclopenta[b]pyridin-5-yl]-6-ethylpyrimidin-2-amine;N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine;pent-2-ynoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trichloroalumane
SMILESBrc1cnc2c(c1)C=CC2.CC1(C)OB(c2cn[nH]c2)OC1(C)C.CCC#CC(=O)C1=CCc2ncc(Br)cc21.CCC#CC(=O)Cl.CCc1cc(C2=CCc3ncc(-c4cnn(CCN(C)C)c4)cc32)nc(N)n1.CCc1cc(C2=CCc3ncc(Br)cc32)nc(N)n1.CN(C)CCCl.CN(C)CCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Cl[Al](Cl)Cl
InChIInChI=1S/C21H25N7.C14H13BrN4.C13H24BN3O2.C13H10BrNO.C9H15BN2O2.C8H6BrN.C5H5ClO.C4H10ClN.Al.3ClH/c1-4-16-10-20(26-21(22)25-16)17-5-6-19-18(17)9-14(11-23-19)15-12-24-28(13-15)8-7-27(2)3;1-2-9-6-13(19-14(16)18-9)10-3-4-12-11(10)5-8(15)7-17-12;1-12(2)13(3,4)19-14(18-12)11-9-15-17(10-11)8-7-16(5)6;1-2-3-4-13(16)10-5-6-12-11(10)7-9(14)8-15-12;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;9-7-4-6-2-1-3-8(6)10-5-7;1-2-3-4-5(6)7;1-6(2)4-3-5;;;;/h5,9-13H,4,6-8H2,1-3H3,(H2,22,25,26);3,5-7H,2,4H2,1H3,(H2,16,18,19);9-10H,7-8H2,1-6H3;5,7-8H,2,6H2,1H3;5-6H,1-4H3,(H,11,12);1-2,4-5H,3H2;2H2,1H3;3-4H2,1-2H3;;3*1H/q;;;;;;;;+3;;;/p-3
InChIKeyMMDWZEQMUOYTRB-UHFFFAOYSA-K
MW1981.53 g/mol
LogP15.47
Rot. Bonds16

About 3-bromo-7H-cyclopenta[b]pyridine;4-(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-6-ethylpyrimidin-2-amine;1-(3-bromo-7H-cyclopenta[b]pyridin-5-yl)pent-2-yn-1-one;2-chloro-N,N-dimethylethanamine;4-[3-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7H-cyclopenta[b]pyridin-5-yl]-6-ethylpyrimidin-2-amine;N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine;pent-2-ynoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trichloroalumane

3-bromo-7H-cyclopenta[b]pyridine;4-(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-6-ethylpyrimidin-2-amine;1-(3-bromo-7H-cyclopenta[b]pyridin-5-yl)pent-2-yn-1-one;2-chloro-N,N-dimethylethanamine;4-[3-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7H-cyclopenta[b]pyridin-5-yl]-6-ethylpyrimidin-2-amine;N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine;pent-2-ynoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trichloroalumane (PubChem CID 159606664) has the molecular formula C87H108AlB2Br3Cl5N19O6 and a molecular weight of 1981.53 g/mol. Its IUPAC name is 3-bromo-7H-cyclopenta[b]pyridine;4-(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-6-ethylpyrimidin-2-amine;1-(3-bromo-7H-cyclopenta[b]pyridin-5-yl)pent-2-yn-1-one;2-chloro-N,N-dimethylethanamine;4-[3-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7H-cyclopenta[b]pyridin-5-yl]-6-ethylpyrimidin-2-amine;N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine;pent-2-ynoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trichloroalumane.

Molecular Properties

Compound Name3-bromo-7H-cyclopenta[b]pyridine;4-(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-6-ethylpyrimidin-2-amine;1-(3-bromo-7H-cyclopenta[b]pyridin-5-yl)pent-2-yn-1-one;2-chloro-N,N-dimethylethanamine;4-[3-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7H-cyclopenta[b]pyridin-5-yl]-6-ethylpyrimidin-2-amine;N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine;pent-2-ynoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trichloroalumane
PubChem CID159606664
Molecular FormulaC87H108AlB2Br3Cl5N19O6
Molecular Weight1981.53 g/mol
Exact Mass1975.47
IUPAC Name3-bromo-7H-cyclopenta[b]pyridine;4-(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-6-ethylpyrimidin-2-amine;1-(3-bromo-7H-cyclopenta[b]pyridin-5-yl)pent-2-yn-1-one;2-chloro-N,N-dimethylethanamine;4-[3-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7H-cyclopenta[b]pyridin-5-yl]-6-ethylpyrimidin-2-amine;N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine;pent-2-ynoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trichloroalumane
SMILESBrc1cnc2c(c1)C=CC2.CC1(C)OB(c2cn[nH]c2)OC1(C)C.CCC#CC(=O)C1=CCc2ncc(Br)cc21.CCC#CC(=O)Cl.CCc1cc(C2=CCc3ncc(-c4cnn(CCN(C)C)c4)cc32)nc(N)n1.CCc1cc(C2=CCc3ncc(Br)cc32)nc(N)n1.CN(C)CCCl.CN(C)CCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Cl[Al](Cl)Cl
InChIInChI=1S/C21H25N7.C14H13BrN4.C13H24BN3O2.C13H10BrNO.C9H15BN2O2.C8H6BrN.C5H5ClO.C4H10ClN.Al.3ClH/c1-4-16-10-20(26-21(22)25-16)17-5-6-19-18(17)9-14(11-23-19)15-12-24-28(13-15)8-7-27(2)3;1-2-9-6-13(19-14(16)18-9)10-3-4-12-11(10)5-8(15)7-17-12;1-12(2)13(3,4)19-14(18-12)11-9-15-17(10-11)8-7-16(5)6;1-2-3-4-13(16)10-5-6-12-11(10)7-9(14)8-15-12;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;9-7-4-6-2-1-3-8(6)10-5-7;1-2-3-4-5(6)7;1-6(2)4-3-5;;;;/h5,9-13H,4,6-8H2,1-3H3,(H2,22,25,26);3,5-7H,2,4H2,1H3,(H2,16,18,19);9-10H,7-8H2,1-6H3;5,7-8H,2,6H2,1H3;5-6H,1-4H3,(H,11,12);1-2,4-5H,3H2;2H2,1H3;3-4H2,1-2H3;;3*1H/q;;;;;;;;+3;;;/p-3
InChIKeyMMDWZEQMUOYTRB-UHFFFAOYSA-K
XLogP15.47
TPSA300.26 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001981.53
LogP ≤ 515.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 3-bromo-7H-cyclopenta[b]pyridine;4-(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-6-ethylpyrimidin-2-amine;1-(3-bromo-7H-cyclopenta[b]pyridin-5-yl)pent-2-yn-1-one;2-chloro-N,N-dimethylethanamine;4-[3-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7H-cyclopenta[b]pyridin-5-yl]-6-ethylpyrimidin-2-amine;N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine;pent-2-ynoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trichloroalumane 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

5-bromo-1H-pyrrolo[2,3-b]pyridine;bis(4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-ethylpyrimidin-2-amine);1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one;4-ethyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;pent-2-ynoyl chloride;trichloroalumane
CID 162135740

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7H-cyclopenta[b]pyridine;4-(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-6-ethylpyrimidin-2-amine;1-(3-bromo-7H-cyclopenta[b]pyridin-5-yl)pent-2-yn-1-one;2-chloro-N,N-dimethylethanamine;4-[3-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7H-cyclopenta[b]pyridin-5-yl]-6-ethylpyrimidin-2-amine;N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine;pent-2-ynoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trichloroalumane?
The IUPAC name of 3-bromo-7H-cyclopenta[b]pyridine;4-(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-6-ethylpyrimidin-2-amine;1-(3-bromo-7H-cyclopenta[b]pyridin-5-yl)pent-2-yn-1-one;2-chloro-N,N-dimethylethanamine;4-[3-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7H-cyclopenta[b]pyridin-5-yl]-6-ethylpyrimidin-2-amine;N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine;pent-2-ynoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trichloroalumane (CID 159606664) is 3-bromo-7H-cyclopenta[b]pyridine;4-(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-6-ethylpyrimidin-2-amine;1-(3-bromo-7H-cyclopenta[b]pyridin-5-yl)pent-2-yn-1-one;2-chloro-N,N-dimethylethanamine;4-[3-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7H-cyclopenta[b]pyridin-5-yl]-6-ethylpyrimidin-2-amine;N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine;pent-2-ynoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trichloroalumane.
What is the SMILES notation for 3-bromo-7H-cyclopenta[b]pyridine;4-(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-6-ethylpyrimidin-2-amine;1-(3-bromo-7H-cyclopenta[b]pyridin-5-yl)pent-2-yn-1-one;2-chloro-N,N-dimethylethanamine;4-[3-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7H-cyclopenta[b]pyridin-5-yl]-6-ethylpyrimidin-2-amine;N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine;pent-2-ynoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trichloroalumane?
The canonical SMILES for 3-bromo-7H-cyclopenta[b]pyridine;4-(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-6-ethylpyrimidin-2-amine;1-(3-bromo-7H-cyclopenta[b]pyridin-5-yl)pent-2-yn-1-one;2-chloro-N,N-dimethylethanamine;4-[3-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7H-cyclopenta[b]pyridin-5-yl]-6-ethylpyrimidin-2-amine;N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine;pent-2-ynoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trichloroalumane is Brc1cnc2c(c1)C=CC2.CC1(C)OB(c2cn[nH]c2)OC1(C)C.CCC#CC(=O)C1=CCc2ncc(Br)cc21.CCC#CC(=O)Cl.CCc1cc(C2=CCc3ncc(-c4cnn(CCN(C)C)c4)cc32)nc(N)n1.CCc1cc(C2=CCc3ncc(Br)cc32)nc(N)n1.CN(C)CCCl.CN(C)CCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Cl[Al](Cl)Cl.
What is the InChIKey of 3-bromo-7H-cyclopenta[b]pyridine;4-(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-6-ethylpyrimidin-2-amine;1-(3-bromo-7H-cyclopenta[b]pyridin-5-yl)pent-2-yn-1-one;2-chloro-N,N-dimethylethanamine;4-[3-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7H-cyclopenta[b]pyridin-5-yl]-6-ethylpyrimidin-2-amine;N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine;pent-2-ynoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trichloroalumane?
The InChIKey is MMDWZEQMUOYTRB-UHFFFAOYSA-K. The full InChI is InChI=1S/C21H25N7.C14H13BrN4.C13H24BN3O2.C13H10BrNO.C9H15BN2O2.C8H6BrN.C5H5ClO.C4H10ClN.Al.3ClH/c1-4-16-10-20(26-21(22)25-16)17-5-6-19-18(17)9-14(11-23-19)15-12-24-28(13-15)8-7-27(2)3;1-2-9-6-13(19-14(16)18-9)10-3-4-12-11(10)5-8(15)7-17-12;1-12(2)13(3,4)19-14(18-12)11-9-15-17(10-11)8-7-16(5)6;1-2-3-4-13(16)10-5-6-12-11(10)7-9(14)8-15-12;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;9-7-4-6-2-1-3-8(6)10-5-7;1-2-3-4-5(6)7;1-6(2)4-3-5;;;;/h5,9-13H,4,6-8H2,1-3H3,(H2,22,25,26);3,5-7H,2,4H2,1H3,(H2,16,18,19);9-10H,7-8H2,1-6H3;5,7-8H,2,6H2,1H3;5-6H,1-4H3,(H,11,12);1-2,4-5H,3H2;2H2,1H3;3-4H2,1-2H3;;3*1H/q;;;;;;;;+3;;;/p-3.
What are the key properties of 3-bromo-7H-cyclopenta[b]pyridine;4-(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-6-ethylpyrimidin-2-amine;1-(3-bromo-7H-cyclopenta[b]pyridin-5-yl)pent-2-yn-1-one;2-chloro-N,N-dimethylethanamine;4-[3-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7H-cyclopenta[b]pyridin-5-yl]-6-ethylpyrimidin-2-amine;N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine;pent-2-ynoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trichloroalumane?
3-bromo-7H-cyclopenta[b]pyridine;4-(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-6-ethylpyrimidin-2-amine;1-(3-bromo-7H-cyclopenta[b]pyridin-5-yl)pent-2-yn-1-one;2-chloro-N,N-dimethylethanamine;4-[3-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7H-cyclopenta[b]pyridin-5-yl]-6-ethylpyrimidin-2-amine;N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine;pent-2-ynoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trichloroalumane has a molecular weight of 1981.53 g/mol, XLogP of 15.47, 16 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7H-cyclopenta[b]pyridine;4-(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-6-ethylpyrimidin-2-amine;1-(3-bromo-7H-cyclopenta[b]pyridin-5-yl)pent-2-yn-1-one;2-chloro-N,N-dimethylethanamine;4-[3-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7H-cyclopenta[b]pyridin-5-yl]-6-ethylpyrimidin-2-amine;N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine;pent-2-ynoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trichloroalumane is sourced from PubChem (CID 159606664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).