5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperidine-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]piperidine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine

C92H107BrF4N22O10 — CID 160519579

About 5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperidine-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]piperidine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine

5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperidine-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]piperidine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine (PubChem CID 160519579) has the molecular formula C92H107BrF4N22O10 and a molecular weight of 1836.91 g/mol. Its IUPAC name is 5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperidine-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]piperidine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperidine-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]piperidine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine
• PubChem CID: 160519579
• Molecular Formula: C92H107BrF4N22O10
• Molecular Weight: 1836.91 g/mol
• Exact Mass: 1834.77
• IUPAC Name: 5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperidine-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]piperidine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine
• SMILES: CC(C)(C)OC(=O)N1CC=C(c2ccc([N+](=O)[O-])nc2)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc(N)nc2)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1.CC1(C)CCc2nc3c(F)cc(-c4nc(Nc5ccc(C6CCNCC6)cn5)ncc4F)cc3n21.O=[N+]([O-])c1ccc(Br)cn1
• InChI: InChI=1S/C31H35F2N7O2.C26H27F2N7.C15H19N3O4.C15H23N3O2.C5H3BrN2O2/c1-30(2,3)42-29(41)39-12-9-18(10-13-39)19-6-7-24(34-16-19)36-28-35-17-22(33)26(38-28)20-14-21(32)27-23(15-20)40-25(37-27)8-11-31(40,4)5;1-26(2)8-5-22-33-24-18(27)11-17(12-20(24)35(22)26)23-19(28)14-31-25(34-23)32-21-4-3-16(13-30-21)15-6-9-29-10-7-15;1-15(2,3)22-14(19)17-8-6-11(7-9-17)12-4-5-13(16-10-12)18(20)21;1-15(2,3)20-14(19)18-8-6-11(7-9-18)12-4-5-13(16)17-10-12;6-4-1-2-5(7-3-4)8(9)10/h6-7,14-18H,8-13H2,1-5H3,(H,34,35,36,38);3-4,11-15,29H,5-10H2,1-2H3,(H,30,31,32,34);4-6,10H,7-9H2,1-3H3;4-5,10-11H,6-9H2,1-3H3,(H2,16,17);1-3H
• InChIKey: QUCFESTYJZBPSP-UHFFFAOYSA-N
• XLogP: 19.31
• TPSA: 388.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 12
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1836.91
LogP ≤ 5	19.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperidine-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]piperidine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine?

The IUPAC name of 5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperidine-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]piperidine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine (CID 160519579) is 5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperidine-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]piperidine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine.

What is the SMILES notation for 5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperidine-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]piperidine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine?

The canonical SMILES for 5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperidine-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]piperidine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine is CC(C)(C)OC(=O)N1CC=C(c2ccc([N+](=O)[O-])nc2)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc(N)nc2)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1.CC1(C)CCc2nc3c(F)cc(-c4nc(Nc5ccc(C6CCNCC6)cn5)ncc4F)cc3n21.O=[N+]([O-])c1ccc(Br)cn1.

What is the InChIKey of 5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperidine-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]piperidine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine?

The InChIKey is QUCFESTYJZBPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N7O2.C26H27F2N7.C15H19N3O4.C15H23N3O2.C5H3BrN2O2/c1-30(2,3)42-29(41)39-12-9-18(10-13-39)19-6-7-24(34-16-19)36-28-35-17-22(33)26(38-28)20-14-21(32)27-23(15-20)40-25(37-27)8-11-31(40,4)5;1-26(2)8-5-22-33-24-18(27)11-17(12-20(24)35(22)26)23-19(28)14-31-25(34-23)32-21-4-3-16(13-30-21)15-6-9-29-10-7-15;1-15(2,3)22-14(19)17-8-6-11(7-9-17)12-4-5-13(16-10-12)18(20)21;1-15(2,3)20-14(19)18-8-6-11(7-9-18)12-4-5-13(16)17-10-12;6-4-1-2-5(7-3-4)8(9)10/h6-7,14-18H,8-13H2,1-5H3,(H,34,35,36,38);3-4,11-15,29H,5-10H2,1-2H3,(H,30,31,32,34);4-6,10H,7-9H2,1-3H3;4-5,10-11H,6-9H2,1-3H3,(H2,16,17);1-3H.

What are the key properties of 5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperidine-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]piperidine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine?

5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperidine-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]piperidine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine has a molecular weight of 1836.91 g/mol, XLogP of 19.31, 12 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperidine-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]piperidine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyrimidin-2-amine is sourced from PubChem (CID 160519579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).