2-[(3-bromo-5-fluorophenyl)methylcarbamoyloxy]propan-2-yl 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoate

C35H40BrFN6O6 — CID 143846254

About 2-[(3-bromo-5-fluorophenyl)methylcarbamoyloxy]propan-2-yl 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoate

2-[(3-bromo-5-fluorophenyl)methylcarbamoyloxy]propan-2-yl 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoate (PubChem CID 143846254) has the molecular formula C35H40BrFN6O6 and a molecular weight of 739.64 g/mol. Its IUPAC name is 2-[(3-bromo-5-fluorophenyl)methylcarbamoyloxy]propan-2-yl 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoate.

Molecular Properties

• Compound Name: 2-[(3-bromo-5-fluorophenyl)methylcarbamoyloxy]propan-2-yl 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoate
• PubChem CID: 143846254
• Molecular Formula: C35H40BrFN6O6
• Molecular Weight: 739.64 g/mol
• Exact Mass: 738.22
• IUPAC Name: 2-[(3-bromo-5-fluorophenyl)methylcarbamoyloxy]propan-2-yl 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoate
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)OC(C)(C)OC(=O)NCc2cc(F)cc(Br)c2)c1
• InChI: InChI=1S/C35H40BrFN6O6/c1-5-29-27(30(41-26-10-12-47-13-11-26)28-20-40-43(6-2)31(28)42-29)19-38-32(44)22-8-7-9-23(16-22)33(45)48-35(3,4)49-34(46)39-18-21-14-24(36)17-25(37)15-21/h7-9,14-17,20,26H,5-6,10-13,18-19H2,1-4H3,(H,38,44)(H,39,46)(H,41,42)
• InChIKey: IJLJLDWVZKMUSK-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 145.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.64
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-fluorophenyl)methylcarbamoyloxy]propan-2-yl 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoate?

The IUPAC name of 2-[(3-bromo-5-fluorophenyl)methylcarbamoyloxy]propan-2-yl 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoate (CID 143846254) is 2-[(3-bromo-5-fluorophenyl)methylcarbamoyloxy]propan-2-yl 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoate.

What is the SMILES notation for 2-[(3-bromo-5-fluorophenyl)methylcarbamoyloxy]propan-2-yl 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoate?

The canonical SMILES for 2-[(3-bromo-5-fluorophenyl)methylcarbamoyloxy]propan-2-yl 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoate is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)OC(C)(C)OC(=O)NCc2cc(F)cc(Br)c2)c1.

What is the InChIKey of 2-[(3-bromo-5-fluorophenyl)methylcarbamoyloxy]propan-2-yl 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoate?

The InChIKey is IJLJLDWVZKMUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40BrFN6O6/c1-5-29-27(30(41-26-10-12-47-13-11-26)28-20-40-43(6-2)31(28)42-29)19-38-32(44)22-8-7-9-23(16-22)33(45)48-35(3,4)49-34(46)39-18-21-14-24(36)17-25(37)15-21/h7-9,14-17,20,26H,5-6,10-13,18-19H2,1-4H3,(H,38,44)(H,39,46)(H,41,42).

What are the key properties of 2-[(3-bromo-5-fluorophenyl)methylcarbamoyloxy]propan-2-yl 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoate?

2-[(3-bromo-5-fluorophenyl)methylcarbamoyloxy]propan-2-yl 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoate has a molecular weight of 739.64 g/mol, XLogP of 6.26, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromo-5-fluorophenyl)methylcarbamoyloxy]propan-2-yl 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoate is sourced from PubChem (CID 143846254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).