(3-bromophenyl)boronic acid;7-(3-bromophenyl)-4-chloropyrrolo[2,3-d]pyrimidine;7-(3-bromophenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;tert-butyl 4-[[7-(3-bromophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-hydroxy-4-[[7-[3-(4-methylpiperazin-1-yl)phenyl]-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]piperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-[(4-hydroxypiperidin-4-yl)methyl]-7-[3-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;1-methylpiperazine;2,2,2-trifluoroacetaldehyde

C128H152BBr4Cl2F3N28O17 — CID 159722217

About (3-bromophenyl)boronic acid;7-(3-bromophenyl)-4-chloropyrrolo[2,3-d]pyrimidine;7-(3-bromophenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;tert-butyl 4-[[7-(3-bromophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-hydroxy-4-[[7-[3-(4-methylpiperazin-1-yl)phenyl]-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]piperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-[(4-hydroxypiperidin-4-yl)methyl]-7-[3-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;1-methylpiperazine;2,2,2-trifluoroacetaldehyde

(3-bromophenyl)boronic acid;7-(3-bromophenyl)-4-chloropyrrolo[2,3-d]pyrimidine;7-(3-bromophenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;tert-butyl 4-[[7-(3-bromophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-hydroxy-4-[[7-[3-(4-methylpiperazin-1-yl)phenyl]-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]piperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-[(4-hydroxypiperidin-4-yl)methyl]-7-[3-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;1-methylpiperazine;2,2,2-trifluoroacetaldehyde (PubChem CID 159722217) has the molecular formula C128H152BBr4Cl2F3N28O17 and a molecular weight of 2813.13 g/mol. Its IUPAC name is (3-bromophenyl)boronic acid;7-(3-bromophenyl)-4-chloropyrrolo[2,3-d]pyrimidine;7-(3-bromophenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;tert-butyl 4-[[7-(3-bromophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-hydroxy-4-[[7-[3-(4-methylpiperazin-1-yl)phenyl]-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]piperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-[(4-hydroxypiperidin-4-yl)methyl]-7-[3-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;1-methylpiperazine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: (3-bromophenyl)boronic acid;7-(3-bromophenyl)-4-chloropyrrolo[2,3-d]pyrimidine;7-(3-bromophenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;tert-butyl 4-[[7-(3-bromophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-hydroxy-4-[[7-[3-(4-methylpiperazin-1-yl)phenyl]-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]piperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-[(4-hydroxypiperidin-4-yl)methyl]-7-[3-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;1-methylpiperazine;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159722217
• Molecular Formula: C128H152BBr4Cl2F3N28O17
• Molecular Weight: 2813.13 g/mol
• Exact Mass: 2806.80
• IUPAC Name: (3-bromophenyl)boronic acid;7-(3-bromophenyl)-4-chloropyrrolo[2,3-d]pyrimidine;7-(3-bromophenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;tert-butyl 4-[[7-(3-bromophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-hydroxy-4-[[7-[3-(4-methylpiperazin-1-yl)phenyl]-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]piperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-[(4-hydroxypiperidin-4-yl)methyl]-7-[3-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;1-methylpiperazine;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)OC(=O)N1CCC(O)(Cn2cnc3c(ccn3-c3cccc(Br)c3)c2=O)CC1.CC(C)(C)OC(=O)N1CCC2(CC1)CO2.CN1CCN(c2cccc(-n3ccc4c(=O)n(CC5(O)CCN(C(=O)OC(C)(C)C)CC5)cnc43)c2)CC1.CN1CCN(c2cccc(-n3ccc4c(=O)n(CC5(O)CCNCC5)cnc43)c2)CC1.CN1CCNCC1.Clc1ncnc2[nH]ccc12.Clc1ncnc2c1ccn2-c1cccc(Br)c1.O=CC(F)(F)F.O=c1[nH]cnc2c1ccn2-c1cccc(Br)c1.OB(O)c1cccc(Br)c1
• InChI: InChI=1S/C28H38N6O4.C23H27BrN4O4.C23H30N6O2.C12H7BrClN3.C12H8BrN3O.C11H19NO3.C6H6BBrO2.C6H4ClN3.C5H12N2.C2HF3O/c1-27(2,3)38-26(36)32-12-9-28(37,10-13-32)19-33-20-29-24-23(25(33)35)8-11-34(24)22-7-5-6-21(18-22)31-16-14-30(4)15-17-31;1-22(2,3)32-21(30)26-11-8-23(31,9-12-26)14-27-15-25-19-18(20(27)29)7-10-28(19)17-6-4-5-16(24)13-17;1-26-11-13-27(14-12-26)18-3-2-4-19(15-18)29-10-5-20-21(29)25-17-28(22(20)30)16-23(31)6-8-24-9-7-23;13-8-2-1-3-9(6-8)17-5-4-10-11(14)15-7-16-12(10)17;13-8-2-1-3-9(6-8)16-5-4-10-11(16)14-7-15-12(10)17;1-10(2,3)15-9(13)12-6-4-11(5-7-12)8-14-11;8-6-3-1-2-5(4-6)7(9)10;7-5-4-1-2-8-6(4)10-3-9-5;1-7-4-2-6-3-5-7;3-2(4,5)1-6/h5-8,11,18,20,37H,9-10,12-17,19H2,1-4H3;4-7,10,13,15,31H,8-9,11-12,14H2,1-3H3;2-5,10,15,17,24,31H,6-9,11-14,16H2,1H3;1-7H;1-7H,(H,14,15,17);4-8H2,1-3H3;1-4,9-10H;1-3H,(H,8,9,10);6H,2-5H2,1H3;1H
• InChIKey: NAEJUQORRJBUGL-UHFFFAOYSA-N
• XLogP: 17.57
• TPSA: 502.05 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 40
• Rotatable Bonds: 14
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2813.13
LogP ≤ 5	17.57
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)boronic acid;7-(3-bromophenyl)-4-chloropyrrolo[2,3-d]pyrimidine;7-(3-bromophenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;tert-butyl 4-[[7-(3-bromophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-hydroxy-4-[[7-[3-(4-methylpiperazin-1-yl)phenyl]-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]piperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-[(4-hydroxypiperidin-4-yl)methyl]-7-[3-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;1-methylpiperazine;2,2,2-trifluoroacetaldehyde?

The IUPAC name of (3-bromophenyl)boronic acid;7-(3-bromophenyl)-4-chloropyrrolo[2,3-d]pyrimidine;7-(3-bromophenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;tert-butyl 4-[[7-(3-bromophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-hydroxy-4-[[7-[3-(4-methylpiperazin-1-yl)phenyl]-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]piperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-[(4-hydroxypiperidin-4-yl)methyl]-7-[3-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;1-methylpiperazine;2,2,2-trifluoroacetaldehyde (CID 159722217) is (3-bromophenyl)boronic acid;7-(3-bromophenyl)-4-chloropyrrolo[2,3-d]pyrimidine;7-(3-bromophenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;tert-butyl 4-[[7-(3-bromophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-hydroxy-4-[[7-[3-(4-methylpiperazin-1-yl)phenyl]-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]piperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-[(4-hydroxypiperidin-4-yl)methyl]-7-[3-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;1-methylpiperazine;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for (3-bromophenyl)boronic acid;7-(3-bromophenyl)-4-chloropyrrolo[2,3-d]pyrimidine;7-(3-bromophenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;tert-butyl 4-[[7-(3-bromophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-hydroxy-4-[[7-[3-(4-methylpiperazin-1-yl)phenyl]-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]piperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-[(4-hydroxypiperidin-4-yl)methyl]-7-[3-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;1-methylpiperazine;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for (3-bromophenyl)boronic acid;7-(3-bromophenyl)-4-chloropyrrolo[2,3-d]pyrimidine;7-(3-bromophenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;tert-butyl 4-[[7-(3-bromophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-hydroxy-4-[[7-[3-(4-methylpiperazin-1-yl)phenyl]-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]piperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-[(4-hydroxypiperidin-4-yl)methyl]-7-[3-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;1-methylpiperazine;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N1CCC(O)(Cn2cnc3c(ccn3-c3cccc(Br)c3)c2=O)CC1.CC(C)(C)OC(=O)N1CCC2(CC1)CO2.CN1CCN(c2cccc(-n3ccc4c(=O)n(CC5(O)CCN(C(=O)OC(C)(C)C)CC5)cnc43)c2)CC1.CN1CCN(c2cccc(-n3ccc4c(=O)n(CC5(O)CCNCC5)cnc43)c2)CC1.CN1CCNCC1.Clc1ncnc2[nH]ccc12.Clc1ncnc2c1ccn2-c1cccc(Br)c1.O=CC(F)(F)F.O=c1[nH]cnc2c1ccn2-c1cccc(Br)c1.OB(O)c1cccc(Br)c1.

What is the InChIKey of (3-bromophenyl)boronic acid;7-(3-bromophenyl)-4-chloropyrrolo[2,3-d]pyrimidine;7-(3-bromophenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;tert-butyl 4-[[7-(3-bromophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-hydroxy-4-[[7-[3-(4-methylpiperazin-1-yl)phenyl]-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]piperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-[(4-hydroxypiperidin-4-yl)methyl]-7-[3-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;1-methylpiperazine;2,2,2-trifluoroacetaldehyde?

The InChIKey is NAEJUQORRJBUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O4.C23H27BrN4O4.C23H30N6O2.C12H7BrClN3.C12H8BrN3O.C11H19NO3.C6H6BBrO2.C6H4ClN3.C5H12N2.C2HF3O/c1-27(2,3)38-26(36)32-12-9-28(37,10-13-32)19-33-20-29-24-23(25(33)35)8-11-34(24)22-7-5-6-21(18-22)31-16-14-30(4)15-17-31;1-22(2,3)32-21(30)26-11-8-23(31,9-12-26)14-27-15-25-19-18(20(27)29)7-10-28(19)17-6-4-5-16(24)13-17;1-26-11-13-27(14-12-26)18-3-2-4-19(15-18)29-10-5-20-21(29)25-17-28(22(20)30)16-23(31)6-8-24-9-7-23;13-8-2-1-3-9(6-8)17-5-4-10-11(14)15-7-16-12(10)17;13-8-2-1-3-9(6-8)16-5-4-10-11(16)14-7-15-12(10)17;1-10(2,3)15-9(13)12-6-4-11(5-7-12)8-14-11;8-6-3-1-2-5(4-6)7(9)10;7-5-4-1-2-8-6(4)10-3-9-5;1-7-4-2-6-3-5-7;3-2(4,5)1-6/h5-8,11,18,20,37H,9-10,12-17,19H2,1-4H3;4-7,10,13,15,31H,8-9,11-12,14H2,1-3H3;2-5,10,15,17,24,31H,6-9,11-14,16H2,1H3;1-7H;1-7H,(H,14,15,17);4-8H2,1-3H3;1-4,9-10H;1-3H,(H,8,9,10);6H,2-5H2,1H3;1H.

What are the key properties of (3-bromophenyl)boronic acid;7-(3-bromophenyl)-4-chloropyrrolo[2,3-d]pyrimidine;7-(3-bromophenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;tert-butyl 4-[[7-(3-bromophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-hydroxy-4-[[7-[3-(4-methylpiperazin-1-yl)phenyl]-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]piperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-[(4-hydroxypiperidin-4-yl)methyl]-7-[3-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;1-methylpiperazine;2,2,2-trifluoroacetaldehyde?

(3-bromophenyl)boronic acid;7-(3-bromophenyl)-4-chloropyrrolo[2,3-d]pyrimidine;7-(3-bromophenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;tert-butyl 4-[[7-(3-bromophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-hydroxy-4-[[7-[3-(4-methylpiperazin-1-yl)phenyl]-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]piperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-[(4-hydroxypiperidin-4-yl)methyl]-7-[3-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;1-methylpiperazine;2,2,2-trifluoroacetaldehyde has a molecular weight of 2813.13 g/mol, XLogP of 17.57, 14 rotatable bonds, 9 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (3-bromophenyl)boronic acid;7-(3-bromophenyl)-4-chloropyrrolo[2,3-d]pyrimidine;7-(3-bromophenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;tert-butyl 4-[[7-(3-bromophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-hydroxy-4-[[7-[3-(4-methylpiperazin-1-yl)phenyl]-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]piperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-[(4-hydroxypiperidin-4-yl)methyl]-7-[3-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;1-methylpiperazine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159722217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).