3-[4-[4-[8-[3-[[6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyridazin-3-yl]methylamino]pyrrolidin-1-yl]-8-oxooctyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione

C46H59FN14O4 — CID 177160782

About 3-[4-[4-[8-[3-[[6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyridazin-3-yl]methylamino]pyrrolidin-1-yl]-8-oxooctyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione

3-[4-[4-[8-[3-[[6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyridazin-3-yl]methylamino]pyrrolidin-1-yl]-8-oxooctyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (PubChem CID 177160782) has the molecular formula C46H59FN14O4 and a molecular weight of 891.07 g/mol. Its IUPAC name is 3-[4-[4-[8-[3-[[6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyridazin-3-yl]methylamino]pyrrolidin-1-yl]-8-oxooctyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[8-[3-[[6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyridazin-3-yl]methylamino]pyrrolidin-1-yl]-8-oxooctyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
• PubChem CID: 177160782
• Molecular Formula: C46H59FN14O4
• Molecular Weight: 891.07 g/mol
• Exact Mass: 890.48
• IUPAC Name: 3-[4-[4-[8-[3-[[6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyridazin-3-yl]methylamino]pyrrolidin-1-yl]-8-oxooctyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
• SMILES: CC(C)n1nc(-c2noc(C3CC3)c2-c2ccc(CNC3CCN(C(=O)CCCCCCCN4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5F)CC4)C3)nn2)c2c(N)ncnc21
• InChI: InChI=1S/C46H59FN14O4/c1-28(2)61-45-40(44(48)50-27-51-45)41(56-61)42-39(43(65-57-42)29-9-10-29)34-13-11-31(54-55-34)25-49-32-17-19-60(26-32)38(63)8-6-4-3-5-7-18-58-20-22-59(23-21-58)36-15-12-30(24-33(36)47)52-35-14-16-37(62)53-46(35)64/h11-13,15,24,27-29,32,35,49,52H,3-10,14,16-23,25-26H2,1-2H3,(H2,48,50,51)(H,53,62,64)
• InChIKey: DGUXJBFVURTAQZ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 218.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.07
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[8-[3-[[6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyridazin-3-yl]methylamino]pyrrolidin-1-yl]-8-oxooctyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[8-[3-[[6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyridazin-3-yl]methylamino]pyrrolidin-1-yl]-8-oxooctyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (CID 177160782) is 3-[4-[4-[8-[3-[[6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyridazin-3-yl]methylamino]pyrrolidin-1-yl]-8-oxooctyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[8-[3-[[6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyridazin-3-yl]methylamino]pyrrolidin-1-yl]-8-oxooctyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[8-[3-[[6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyridazin-3-yl]methylamino]pyrrolidin-1-yl]-8-oxooctyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is CC(C)n1nc(-c2noc(C3CC3)c2-c2ccc(CNC3CCN(C(=O)CCCCCCCN4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5F)CC4)C3)nn2)c2c(N)ncnc21.

What is the InChIKey of 3-[4-[4-[8-[3-[[6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyridazin-3-yl]methylamino]pyrrolidin-1-yl]-8-oxooctyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?

The InChIKey is DGUXJBFVURTAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H59FN14O4/c1-28(2)61-45-40(44(48)50-27-51-45)41(56-61)42-39(43(65-57-42)29-9-10-29)34-13-11-31(54-55-34)25-49-32-17-19-60(26-32)38(63)8-6-4-3-5-7-18-58-20-22-59(23-21-58)36-15-12-30(24-33(36)47)52-35-14-16-37(62)53-46(35)64/h11-13,15,24,27-29,32,35,49,52H,3-10,14,16-23,25-26H2,1-2H3,(H2,48,50,51)(H,53,62,64).

What are the key properties of 3-[4-[4-[8-[3-[[6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyridazin-3-yl]methylamino]pyrrolidin-1-yl]-8-oxooctyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?

3-[4-[4-[8-[3-[[6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyridazin-3-yl]methylamino]pyrrolidin-1-yl]-8-oxooctyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione has a molecular weight of 891.07 g/mol, XLogP of 5.19, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[8-[3-[[6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyridazin-3-yl]methylamino]pyrrolidin-1-yl]-8-oxooctyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 177160782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).