6-bromopyridine-3-carbaldehyde;tert-butyl 4-[(6-bromo-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;bis(5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine)

C104H118Br2F6N28O5 — CID 158667185

About 6-bromopyridine-3-carbaldehyde;tert-butyl 4-[(6-bromo-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;bis(5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine)

6-bromopyridine-3-carbaldehyde;tert-butyl 4-[(6-bromo-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;bis(5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine) (PubChem CID 158667185) has the molecular formula C104H118Br2F6N28O5 and a molecular weight of 2114.07 g/mol. Its IUPAC name is 6-bromopyridine-3-carbaldehyde;tert-butyl 4-[(6-bromo-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;bis(5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine).

Molecular Properties

• Compound Name: 6-bromopyridine-3-carbaldehyde;tert-butyl 4-[(6-bromo-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;bis(5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine)
• PubChem CID: 158667185
• Molecular Formula: C104H118Br2F6N28O5
• Molecular Weight: 2114.07 g/mol
• Exact Mass: 2110.81
• IUPAC Name: 6-bromopyridine-3-carbaldehyde;tert-butyl 4-[(6-bromo-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;bis(5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine)
• SMILES: CC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)nc2)CC1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1.CC1(C)CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCNCC6)cn5)ncc4F)cc3n21.CC1(C)CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCNCC6)cn5)ncc4F)cc3n21.O=Cc1ccc(Br)nc1
• InChI: InChI=1S/C31H36F2N8O2.2C26H28F2N8.C15H22BrN3O2.C6H4BrNO/c1-30(2,3)43-29(42)40-12-10-39(11-13-40)18-19-6-7-24(34-16-19)36-28-35-17-22(33)26(38-28)20-14-21(32)27-23(15-20)41-25(37-27)8-9-31(41,4)5;2*1-26(2)6-5-22-33-24-18(27)11-17(12-20(24)36(22)26)23-19(28)14-31-25(34-23)32-21-4-3-16(13-30-21)15-35-9-7-29-8-10-35;1-15(2,3)21-14(20)19-8-6-18(7-9-19)11-12-4-5-13(16)17-10-12;7-6-2-1-5(4-9)3-8-6/h6-7,14-17H,8-13,18H2,1-5H3,(H,34,35,36,38);2*3-4,11-14,29H,5-10,15H2,1-2H3,(H,30,31,32,34);4-5,10H,6-9,11H2,1-3H3;1-4H
• InChIKey: IDMUBSSGBOFEPM-UHFFFAOYSA-N
• XLogP: 18.19
• TPSA: 344.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 18
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2114.07
LogP ≤ 5	18.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromopyridine-3-carbaldehyde;tert-butyl 4-[(6-bromo-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;bis(5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine)?

The IUPAC name of 6-bromopyridine-3-carbaldehyde;tert-butyl 4-[(6-bromo-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;bis(5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine) (CID 158667185) is 6-bromopyridine-3-carbaldehyde;tert-butyl 4-[(6-bromo-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;bis(5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine).

What is the SMILES notation for 6-bromopyridine-3-carbaldehyde;tert-butyl 4-[(6-bromo-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;bis(5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine)?

The canonical SMILES for 6-bromopyridine-3-carbaldehyde;tert-butyl 4-[(6-bromo-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;bis(5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine) is CC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)nc2)CC1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1.CC1(C)CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCNCC6)cn5)ncc4F)cc3n21.CC1(C)CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCNCC6)cn5)ncc4F)cc3n21.O=Cc1ccc(Br)nc1.

What is the InChIKey of 6-bromopyridine-3-carbaldehyde;tert-butyl 4-[(6-bromo-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;bis(5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine)?

The InChIKey is IDMUBSSGBOFEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N8O2.2C26H28F2N8.C15H22BrN3O2.C6H4BrNO/c1-30(2,3)43-29(42)40-12-10-39(11-13-40)18-19-6-7-24(34-16-19)36-28-35-17-22(33)26(38-28)20-14-21(32)27-23(15-20)41-25(37-27)8-9-31(41,4)5;2*1-26(2)6-5-22-33-24-18(27)11-17(12-20(24)36(22)26)23-19(28)14-31-25(34-23)32-21-4-3-16(13-30-21)15-35-9-7-29-8-10-35;1-15(2,3)21-14(20)19-8-6-18(7-9-19)11-12-4-5-13(16)17-10-12;7-6-2-1-5(4-9)3-8-6/h6-7,14-17H,8-13,18H2,1-5H3,(H,34,35,36,38);2*3-4,11-14,29H,5-10,15H2,1-2H3,(H,30,31,32,34);4-5,10H,6-9,11H2,1-3H3;1-4H.

What are the key properties of 6-bromopyridine-3-carbaldehyde;tert-butyl 4-[(6-bromo-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;bis(5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine)?

6-bromopyridine-3-carbaldehyde;tert-butyl 4-[(6-bromo-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;bis(5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine) has a molecular weight of 2114.07 g/mol, XLogP of 18.19, 18 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromopyridine-3-carbaldehyde;tert-butyl 4-[(6-bromo-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;bis(5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine) is sourced from PubChem (CID 158667185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).