4-(bromomethyl)benzonitrile;bis(tert-butyl N-[[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate);1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one;ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate;4-(4-ethyl-3-fluorophenyl)pyridine-2,3-diamine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;4-[(4-methylpiperazin-1-yl)methyl]benzonitrile

C154H187BrF4N32O10 — CID 159518672

About 4-(bromomethyl)benzonitrile;bis(tert-butyl N-[[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate);1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one;ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate;4-(4-ethyl-3-fluorophenyl)pyridine-2,3-diamine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;4-[(4-methylpiperazin-1-yl)methyl]benzonitrile

4-(bromomethyl)benzonitrile;bis(tert-butyl N-[[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate);1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one;ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate;4-(4-ethyl-3-fluorophenyl)pyridine-2,3-diamine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;4-[(4-methylpiperazin-1-yl)methyl]benzonitrile (PubChem CID 159518672) has the molecular formula C154H187BrF4N32O10 and a molecular weight of 2802.30 g/mol. Its IUPAC name is 4-(bromomethyl)benzonitrile;bis(tert-butyl N-[[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate);1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one;ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate;4-(4-ethyl-3-fluorophenyl)pyridine-2,3-diamine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;4-[(4-methylpiperazin-1-yl)methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-(bromomethyl)benzonitrile;bis(tert-butyl N-[[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate);1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one;ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate;4-(4-ethyl-3-fluorophenyl)pyridine-2,3-diamine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;4-[(4-methylpiperazin-1-yl)methyl]benzonitrile
• PubChem CID: 159518672
• Molecular Formula: C154H187BrF4N32O10
• Molecular Weight: 2802.30 g/mol
• Exact Mass: 2799.42
• IUPAC Name: 4-(bromomethyl)benzonitrile;bis(tert-butyl N-[[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate);1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one;ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate;4-(4-ethyl-3-fluorophenyl)pyridine-2,3-diamine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;4-[(4-methylpiperazin-1-yl)methyl]benzonitrile
• SMILES: CCOC(=O)c1noc(C(C)(C)C)n1.CCc1ccc(-c2ccnc(N)c2N)cc1F.CN1CCN(Cc2ccc(-c3nc4nccc(-c5ccc(CCC(=O)c6noc(C(C)(C)C)n6)c(F)c5)c4[nH]3)cc2)CC1.CN1CCN(Cc2ccc(-c3nc4nccc(-c5ccc(CNC(=O)OC(C)(C)C)c(F)c5)c4[nH]3)cc2)CC1.CN1CCN(Cc2ccc(-c3nc4nccc(-c5ccc(CNC(=O)OC(C)(C)C)c(F)c5)c4[nH]3)cc2)CC1.CN1CCN(Cc2ccc(C#N)cc2)CC1.CN1CCN(Cc2ccc(C=O)cc2)CC1.CN1CCNCC1.N#Cc1ccc(CBr)cc1
• InChI: InChI=1S/C33H36FN7O2.2C30H35FN6O2.C13H14FN3.C13H17N3.C13H18N2O.C9H14N2O3.C8H6BrN.C5H12N2/c1-33(2,3)32-38-30(39-43-32)27(42)12-11-22-9-10-24(19-26(22)34)25-13-14-35-31-28(25)36-29(37-31)23-7-5-21(6-8-23)20-41-17-15-40(4)16-18-41;2*1-30(2,3)39-29(38)33-18-23-10-9-22(17-25(23)31)24-11-12-32-28-26(24)34-27(35-28)21-7-5-20(6-8-21)19-37-15-13-36(4)14-16-37;1-2-8-3-4-9(7-11(8)14)10-5-6-17-13(16)12(10)15;1-15-6-8-16(9-7-15)11-13-4-2-12(10-14)3-5-13;1-14-6-8-15(9-7-14)10-12-2-4-13(11-16)5-3-12;1-5-13-7(12)6-10-8(14-11-6)9(2,3)4;9-5-7-1-3-8(6-10)4-2-7;1-7-4-2-6-3-5-7/h5-10,13-14,19H,11-12,15-18,20H2,1-4H3,(H,35,36,37);2*5-12,17H,13-16,18-19H2,1-4H3,(H,33,38)(H,32,34,35);3-7H,2,15H2,1H3,(H2,16,17);2-5H,6-9,11H2,1H3;2-5,11H,6-10H2,1H3;5H2,1-4H3;1-4H,5H2;6H,2-5H2,1H3
• InChIKey: MBNKKMABGNYHST-UHFFFAOYSA-N
• XLogP: 24.77
• TPSA: 499.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 37
• Rotatable Bonds: 30
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2802.30
LogP ≤ 5	24.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)benzonitrile;bis(tert-butyl N-[[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate);1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one;ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate;4-(4-ethyl-3-fluorophenyl)pyridine-2,3-diamine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;4-[(4-methylpiperazin-1-yl)methyl]benzonitrile?

The IUPAC name of 4-(bromomethyl)benzonitrile;bis(tert-butyl N-[[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate);1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one;ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate;4-(4-ethyl-3-fluorophenyl)pyridine-2,3-diamine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;4-[(4-methylpiperazin-1-yl)methyl]benzonitrile (CID 159518672) is 4-(bromomethyl)benzonitrile;bis(tert-butyl N-[[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate);1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one;ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate;4-(4-ethyl-3-fluorophenyl)pyridine-2,3-diamine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;4-[(4-methylpiperazin-1-yl)methyl]benzonitrile.

What is the SMILES notation for 4-(bromomethyl)benzonitrile;bis(tert-butyl N-[[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate);1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one;ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate;4-(4-ethyl-3-fluorophenyl)pyridine-2,3-diamine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;4-[(4-methylpiperazin-1-yl)methyl]benzonitrile?

The canonical SMILES for 4-(bromomethyl)benzonitrile;bis(tert-butyl N-[[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate);1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one;ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate;4-(4-ethyl-3-fluorophenyl)pyridine-2,3-diamine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;4-[(4-methylpiperazin-1-yl)methyl]benzonitrile is CCOC(=O)c1noc(C(C)(C)C)n1.CCc1ccc(-c2ccnc(N)c2N)cc1F.CN1CCN(Cc2ccc(-c3nc4nccc(-c5ccc(CCC(=O)c6noc(C(C)(C)C)n6)c(F)c5)c4[nH]3)cc2)CC1.CN1CCN(Cc2ccc(-c3nc4nccc(-c5ccc(CNC(=O)OC(C)(C)C)c(F)c5)c4[nH]3)cc2)CC1.CN1CCN(Cc2ccc(-c3nc4nccc(-c5ccc(CNC(=O)OC(C)(C)C)c(F)c5)c4[nH]3)cc2)CC1.CN1CCN(Cc2ccc(C#N)cc2)CC1.CN1CCN(Cc2ccc(C=O)cc2)CC1.CN1CCNCC1.N#Cc1ccc(CBr)cc1.

What is the InChIKey of 4-(bromomethyl)benzonitrile;bis(tert-butyl N-[[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate);1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one;ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate;4-(4-ethyl-3-fluorophenyl)pyridine-2,3-diamine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;4-[(4-methylpiperazin-1-yl)methyl]benzonitrile?

The InChIKey is MBNKKMABGNYHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN7O2.2C30H35FN6O2.C13H14FN3.C13H17N3.C13H18N2O.C9H14N2O3.C8H6BrN.C5H12N2/c1-33(2,3)32-38-30(39-43-32)27(42)12-11-22-9-10-24(19-26(22)34)25-13-14-35-31-28(25)36-29(37-31)23-7-5-21(6-8-23)20-41-17-15-40(4)16-18-41;2*1-30(2,3)39-29(38)33-18-23-10-9-22(17-25(23)31)24-11-12-32-28-26(24)34-27(35-28)21-7-5-20(6-8-21)19-37-15-13-36(4)14-16-37;1-2-8-3-4-9(7-11(8)14)10-5-6-17-13(16)12(10)15;1-15-6-8-16(9-7-15)11-13-4-2-12(10-14)3-5-13;1-14-6-8-15(9-7-14)10-12-2-4-13(11-16)5-3-12;1-5-13-7(12)6-10-8(14-11-6)9(2,3)4;9-5-7-1-3-8(6-10)4-2-7;1-7-4-2-6-3-5-7/h5-10,13-14,19H,11-12,15-18,20H2,1-4H3,(H,35,36,37);2*5-12,17H,13-16,18-19H2,1-4H3,(H,33,38)(H,32,34,35);3-7H,2,15H2,1H3,(H2,16,17);2-5H,6-9,11H2,1H3;2-5,11H,6-10H2,1H3;5H2,1-4H3;1-4H,5H2;6H,2-5H2,1H3.

What are the key properties of 4-(bromomethyl)benzonitrile;bis(tert-butyl N-[[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate);1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one;ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate;4-(4-ethyl-3-fluorophenyl)pyridine-2,3-diamine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;4-[(4-methylpiperazin-1-yl)methyl]benzonitrile?

4-(bromomethyl)benzonitrile;bis(tert-butyl N-[[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate);1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one;ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate;4-(4-ethyl-3-fluorophenyl)pyridine-2,3-diamine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;4-[(4-methylpiperazin-1-yl)methyl]benzonitrile has a molecular weight of 2802.30 g/mol, XLogP of 24.77, 30 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(bromomethyl)benzonitrile;bis(tert-butyl N-[[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate);1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one;ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate;4-(4-ethyl-3-fluorophenyl)pyridine-2,3-diamine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;4-[(4-methylpiperazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 159518672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).