tert-butyl 4-[[3-[5-[[[3-(chloromethyl)benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-[5-[[[3-[[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl-methylamino]methyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperazine-1-carboxylate;1,6-diethyl-5-(methylaminomethyl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine

C96H123ClF2N16O8 — CID 157166146

About tert-butyl 4-[[3-[5-[[[3-(chloromethyl)benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-[5-[[[3-[[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl-methylamino]methyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperazine-1-carboxylate;1,6-diethyl-5-(methylaminomethyl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine

tert-butyl 4-[[3-[5-[[[3-(chloromethyl)benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-[5-[[[3-[[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl-methylamino]methyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperazine-1-carboxylate;1,6-diethyl-5-(methylaminomethyl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine (PubChem CID 157166146) has the molecular formula C96H123ClF2N16O8 and a molecular weight of 1702.59 g/mol. Its IUPAC name is tert-butyl 4-[[3-[5-[[[3-(chloromethyl)benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-[5-[[[3-[[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl-methylamino]methyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperazine-1-carboxylate;1,6-diethyl-5-(methylaminomethyl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-[5-[[[3-(chloromethyl)benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-[5-[[[3-[[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl-methylamino]methyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperazine-1-carboxylate;1,6-diethyl-5-(methylaminomethyl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine
• PubChem CID: 157166146
• Molecular Formula: C96H123ClF2N16O8
• Molecular Weight: 1702.59 g/mol
• Exact Mass: 1700.94
• IUPAC Name: tert-butyl 4-[[3-[5-[[[3-(chloromethyl)benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-[5-[[[3-[[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl-methylamino]methyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperazine-1-carboxylate;1,6-diethyl-5-(methylaminomethyl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine
• SMILES: CC(C)(C)OC(=O)N1CCN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CCl)c4)ccc3F)c2)CC1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN(C)Cc1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN(C(=O)OC(C)(C)C)CC4)c3)c2)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC
• InChI: InChI=1S/C48H61FN8O4.C31H35ClFN3O3.C17H27N5O/c1-7-43-41(44(52-38-17-23-60-24-18-38)40-29-51-57(8-2)45(40)53-43)32-54(6)30-34-11-10-14-37(26-34)46(58)50-28-33-15-16-42(49)39(27-33)36-13-9-12-35(25-36)31-55-19-21-56(22-20-55)47(59)61-48(3,4)5;1-31(2,3)39-30(38)36-14-12-35(13-15-36)21-24-7-5-8-25(17-24)27-18-23(10-11-28(27)33)20-34-29(37)26-9-4-6-22(16-26)19-32;1-4-15-13(10-18-3)16(20-12-6-8-23-9-7-12)14-11-19-22(5-2)17(14)21-15/h9-16,25-27,29,38H,7-8,17-24,28,30-32H2,1-6H3,(H,50,58)(H,52,53);4-11,16-18H,12-15,19-21H2,1-3H3,(H,34,37);11-12,18H,4-10H2,1-3H3,(H,20,21)
• InChIKey: AMXYKJARBGTGMD-UHFFFAOYSA-N
• XLogP: 16.56
• TPSA: 242.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1702.59
LogP ≤ 5	16.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[5-[[[3-(chloromethyl)benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-[5-[[[3-[[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl-methylamino]methyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperazine-1-carboxylate;1,6-diethyl-5-(methylaminomethyl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine?

The IUPAC name of tert-butyl 4-[[3-[5-[[[3-(chloromethyl)benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-[5-[[[3-[[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl-methylamino]methyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperazine-1-carboxylate;1,6-diethyl-5-(methylaminomethyl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine (CID 157166146) is tert-butyl 4-[[3-[5-[[[3-(chloromethyl)benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-[5-[[[3-[[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl-methylamino]methyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperazine-1-carboxylate;1,6-diethyl-5-(methylaminomethyl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine.

What is the SMILES notation for tert-butyl 4-[[3-[5-[[[3-(chloromethyl)benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-[5-[[[3-[[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl-methylamino]methyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperazine-1-carboxylate;1,6-diethyl-5-(methylaminomethyl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine?

The canonical SMILES for tert-butyl 4-[[3-[5-[[[3-(chloromethyl)benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-[5-[[[3-[[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl-methylamino]methyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperazine-1-carboxylate;1,6-diethyl-5-(methylaminomethyl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine is CC(C)(C)OC(=O)N1CCN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CCl)c4)ccc3F)c2)CC1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN(C)Cc1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN(C(=O)OC(C)(C)C)CC4)c3)c2)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC.

What is the InChIKey of tert-butyl 4-[[3-[5-[[[3-(chloromethyl)benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-[5-[[[3-[[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl-methylamino]methyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperazine-1-carboxylate;1,6-diethyl-5-(methylaminomethyl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine?

The InChIKey is AMXYKJARBGTGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H61FN8O4.C31H35ClFN3O3.C17H27N5O/c1-7-43-41(44(52-38-17-23-60-24-18-38)40-29-51-57(8-2)45(40)53-43)32-54(6)30-34-11-10-14-37(26-34)46(58)50-28-33-15-16-42(49)39(27-33)36-13-9-12-35(25-36)31-55-19-21-56(22-20-55)47(59)61-48(3,4)5;1-31(2,3)39-30(38)36-14-12-35(13-15-36)21-24-7-5-8-25(17-24)27-18-23(10-11-28(27)33)20-34-29(37)26-9-4-6-22(16-26)19-32;1-4-15-13(10-18-3)16(20-12-6-8-23-9-7-12)14-11-19-22(5-2)17(14)21-15/h9-16,25-27,29,38H,7-8,17-24,28,30-32H2,1-6H3,(H,50,58)(H,52,53);4-11,16-18H,12-15,19-21H2,1-3H3,(H,34,37);11-12,18H,4-10H2,1-3H3,(H,20,21).

What are the key properties of tert-butyl 4-[[3-[5-[[[3-(chloromethyl)benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-[5-[[[3-[[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl-methylamino]methyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperazine-1-carboxylate;1,6-diethyl-5-(methylaminomethyl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine?

tert-butyl 4-[[3-[5-[[[3-(chloromethyl)benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-[5-[[[3-[[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl-methylamino]methyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperazine-1-carboxylate;1,6-diethyl-5-(methylaminomethyl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine has a molecular weight of 1702.59 g/mol, XLogP of 16.56, 27 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-[5-[[[3-(chloromethyl)benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-[5-[[[3-[[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl-methylamino]methyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperazine-1-carboxylate;1,6-diethyl-5-(methylaminomethyl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine is sourced from PubChem (CID 157166146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).