2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-2-(propan-2-ylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-chloro-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-2-oxo-3-propan-2-ylimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-nitro-2-(propan-2-ylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-oxo-1-propan-2-yl-3H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;propan-2-amine

C124H182BrCl3N30O20 — CID 161299291

About 2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-2-(propan-2-ylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-chloro-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-2-oxo-3-propan-2-ylimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-nitro-2-(propan-2-ylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-oxo-1-propan-2-yl-3H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;propan-2-amine

2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-2-(propan-2-ylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-chloro-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-2-oxo-3-propan-2-ylimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-nitro-2-(propan-2-ylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-oxo-1-propan-2-yl-3H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;propan-2-amine (PubChem CID 161299291) has the molecular formula C124H182BrCl3N30O20 and a molecular weight of 2599.27 g/mol. Its IUPAC name is 2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-2-(propan-2-ylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-chloro-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-2-oxo-3-propan-2-ylimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-nitro-2-(propan-2-ylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-oxo-1-propan-2-yl-3H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;propan-2-amine.

Molecular Properties

• Compound Name: 2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-2-(propan-2-ylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-chloro-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-2-oxo-3-propan-2-ylimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-nitro-2-(propan-2-ylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-oxo-1-propan-2-yl-3H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;propan-2-amine
• PubChem CID: 161299291
• Molecular Formula: C124H182BrCl3N30O20
• Molecular Weight: 2599.27 g/mol
• Exact Mass: 2595.24
• IUPAC Name: 2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-2-(propan-2-ylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-chloro-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-2-oxo-3-propan-2-ylimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-nitro-2-(propan-2-ylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-oxo-1-propan-2-yl-3H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;propan-2-amine
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CCCN(c2ccnc(Cl)c2[N+](=O)[O-])C1.CC(C)(C)OC(=O)N[C@@H]1CCCNC1.CC(C)N.CC(C)N1C(=O)Cc2c(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)ccnc21.CC(C)Nc1nccc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1N.CC(C)Nc1nccc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1[N+](=O)[O-].N#Cc1ccccc1CBr.O=[N+]([O-])c1c(Cl)ccnc1Cl.[C-]#[N+]c1ccccc1Cn1c(=O)n(C(C)C)c2nccc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)c21
• InChI: InChI=1S/C27H34N6O3.C20H30N4O3.C18H29N5O4.C18H31N5O2.C15H21ClN4O4.C10H20N2O2.C8H6BrN.C5H2Cl2N2O2.C3H9N/c1-18(2)33-24-23(32(26(33)35)16-19-10-7-8-12-21(19)28-6)22(13-14-29-24)31-15-9-11-20(17-31)30-25(34)36-27(3,4)5;1-13(2)24-17(25)11-15-16(8-9-21-18(15)24)23-10-6-7-14(12-23)22-19(26)27-20(3,4)5;1-12(2)20-16-15(23(25)26)14(8-9-19-16)22-10-6-7-13(11-22)21-17(24)27-18(3,4)5;1-12(2)21-16-15(19)14(8-9-20-16)23-10-6-7-13(11-23)22-17(24)25-18(3,4)5;1-15(2,3)24-14(21)18-10-5-4-8-19(9-10)11-6-7-17-13(16)12(11)20(22)23;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;9-5-7-3-1-2-4-8(7)6-10;6-3-1-2-8-5(7)4(3)9(10)11;1-3(2)4/h7-8,10,12-14,18,20H,9,11,15-17H2,1-5H3,(H,30,34);8-9,13-14H,6-7,10-12H2,1-5H3,(H,22,26);8-9,12-13H,6-7,10-11H2,1-5H3,(H,19,20)(H,21,24);8-9,12-13H,6-7,10-11,19H2,1-5H3,(H,20,21)(H,22,24);6-7,10H,4-5,8-9H2,1-3H3,(H,18,21);8,11H,4-7H2,1-3H3,(H,12,13);1-4H,5H2;1-2H;3H,4H2,1-2H3/t20-;14-;2*13-;10-;8-;;;/m111111.../s1
• InChIKey: VHJVRQXNBUPUOJ-QVNDBDARSA-N
• XLogP: 23.53
• TPSA: 616.46 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 39
• Rotatable Bonds: 23
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2599.27
LogP ≤ 5	23.53
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-2-(propan-2-ylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-chloro-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-2-oxo-3-propan-2-ylimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-nitro-2-(propan-2-ylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-oxo-1-propan-2-yl-3H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;propan-2-amine?

The IUPAC name of 2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-2-(propan-2-ylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-chloro-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-2-oxo-3-propan-2-ylimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-nitro-2-(propan-2-ylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-oxo-1-propan-2-yl-3H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;propan-2-amine (CID 161299291) is 2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-2-(propan-2-ylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-chloro-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-2-oxo-3-propan-2-ylimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-nitro-2-(propan-2-ylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-oxo-1-propan-2-yl-3H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;propan-2-amine.

What is the SMILES notation for 2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-2-(propan-2-ylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-chloro-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-2-oxo-3-propan-2-ylimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-nitro-2-(propan-2-ylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-oxo-1-propan-2-yl-3H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;propan-2-amine?

The canonical SMILES for 2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-2-(propan-2-ylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-chloro-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-2-oxo-3-propan-2-ylimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-nitro-2-(propan-2-ylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-oxo-1-propan-2-yl-3H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;propan-2-amine is CC(C)(C)OC(=O)N[C@@H]1CCCN(c2ccnc(Cl)c2[N+](=O)[O-])C1.CC(C)(C)OC(=O)N[C@@H]1CCCNC1.CC(C)N.CC(C)N1C(=O)Cc2c(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)ccnc21.CC(C)Nc1nccc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1N.CC(C)Nc1nccc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1[N+](=O)[O-].N#Cc1ccccc1CBr.O=[N+]([O-])c1c(Cl)ccnc1Cl.[C-]#[N+]c1ccccc1Cn1c(=O)n(C(C)C)c2nccc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)c21.

What is the InChIKey of 2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-2-(propan-2-ylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-chloro-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-2-oxo-3-propan-2-ylimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-nitro-2-(propan-2-ylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-oxo-1-propan-2-yl-3H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;propan-2-amine?

The InChIKey is VHJVRQXNBUPUOJ-QVNDBDARSA-N. The full InChI is InChI=1S/C27H34N6O3.C20H30N4O3.C18H29N5O4.C18H31N5O2.C15H21ClN4O4.C10H20N2O2.C8H6BrN.C5H2Cl2N2O2.C3H9N/c1-18(2)33-24-23(32(26(33)35)16-19-10-7-8-12-21(19)28-6)22(13-14-29-24)31-15-9-11-20(17-31)30-25(34)36-27(3,4)5;1-13(2)24-17(25)11-15-16(8-9-21-18(15)24)23-10-6-7-14(12-23)22-19(26)27-20(3,4)5;1-12(2)20-16-15(23(25)26)14(8-9-19-16)22-10-6-7-13(11-22)21-17(24)27-18(3,4)5;1-12(2)21-16-15(19)14(8-9-20-16)23-10-6-7-13(11-23)22-17(24)25-18(3,4)5;1-15(2,3)24-14(21)18-10-5-4-8-19(9-10)11-6-7-17-13(16)12(11)20(22)23;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;9-5-7-3-1-2-4-8(7)6-10;6-3-1-2-8-5(7)4(3)9(10)11;1-3(2)4/h7-8,10,12-14,18,20H,9,11,15-17H2,1-5H3,(H,30,34);8-9,13-14H,6-7,10-12H2,1-5H3,(H,22,26);8-9,12-13H,6-7,10-11H2,1-5H3,(H,19,20)(H,21,24);8-9,12-13H,6-7,10-11,19H2,1-5H3,(H,20,21)(H,22,24);6-7,10H,4-5,8-9H2,1-3H3,(H,18,21);8,11H,4-7H2,1-3H3,(H,12,13);1-4H,5H2;1-2H;3H,4H2,1-2H3/t20-;14-;2*13-;10-;8-;;;/m111111.../s1.

What are the key properties of 2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-2-(propan-2-ylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-chloro-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-2-oxo-3-propan-2-ylimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-nitro-2-(propan-2-ylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-oxo-1-propan-2-yl-3H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;propan-2-amine?

2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-2-(propan-2-ylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-chloro-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-2-oxo-3-propan-2-ylimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-nitro-2-(propan-2-ylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-oxo-1-propan-2-yl-3H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;propan-2-amine has a molecular weight of 2599.27 g/mol, XLogP of 23.53, 23 rotatable bonds, 11 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-2-(propan-2-ylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-chloro-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-2-oxo-3-propan-2-ylimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-nitro-2-(propan-2-ylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-oxo-1-propan-2-yl-3H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;propan-2-amine is sourced from PubChem (CID 161299291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).