3-[4-[4-[8-[4-[6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-3-pyridinyl]piperidin-1-yl]-8-oxooctyl]piperazin-1-yl]-3-fluoroanilino]-5-methylpyrrolidin-2-one

C47H61FN12O3 — CID 177160587

About 3-[4-[4-[8-[4-[6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-3-pyridinyl]piperidin-1-yl]-8-oxooctyl]piperazin-1-yl]-3-fluoroanilino]-5-methylpyrrolidin-2-one

3-[4-[4-[8-[4-[6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-3-pyridinyl]piperidin-1-yl]-8-oxooctyl]piperazin-1-yl]-3-fluoroanilino]-5-methylpyrrolidin-2-one (PubChem CID 177160587) has the molecular formula C47H61FN12O3 and a molecular weight of 861.08 g/mol. Its IUPAC name is 3-[4-[4-[8-[4-[6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-3-pyridinyl]piperidin-1-yl]-8-oxooctyl]piperazin-1-yl]-3-fluoroanilino]-5-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-[4-[4-[8-[4-[6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-3-pyridinyl]piperidin-1-yl]-8-oxooctyl]piperazin-1-yl]-3-fluoroanilino]-5-methylpyrrolidin-2-one
• PubChem CID: 177160587
• Molecular Formula: C47H61FN12O3
• Molecular Weight: 861.08 g/mol
• Exact Mass: 860.50
• IUPAC Name: 3-[4-[4-[8-[4-[6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-3-pyridinyl]piperidin-1-yl]-8-oxooctyl]piperazin-1-yl]-3-fluoroanilino]-5-methylpyrrolidin-2-one
• SMILES: CC1CC(Nc2ccc(N3CCN(CCCCCCCC(=O)N4CCC(c5ccc(-c6c(-c7nn(C(C)C)c8ncnc(N)c78)noc6C6CC6)nc5)CC4)CC3)c(F)c2)C(=O)N1
• InChI: InChI=1S/C47H61FN12O3/c1-29(2)60-46-41(45(49)51-28-52-46)42(55-60)43-40(44(63-56-43)32-10-11-32)36-14-12-33(27-50-36)31-16-19-59(20-17-31)39(61)9-7-5-4-6-8-18-57-21-23-58(24-22-57)38-15-13-34(26-35(38)48)54-37-25-30(3)53-47(37)62/h12-15,26-32,37,54H,4-11,16-25H2,1-3H3,(H,53,62)(H2,49,51,52)
• InChIKey: RQFWSKYDRKLJCZ-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 176.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.08
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[8-[4-[6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-3-pyridinyl]piperidin-1-yl]-8-oxooctyl]piperazin-1-yl]-3-fluoroanilino]-5-methylpyrrolidin-2-one?

The IUPAC name of 3-[4-[4-[8-[4-[6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-3-pyridinyl]piperidin-1-yl]-8-oxooctyl]piperazin-1-yl]-3-fluoroanilino]-5-methylpyrrolidin-2-one (CID 177160587) is 3-[4-[4-[8-[4-[6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-3-pyridinyl]piperidin-1-yl]-8-oxooctyl]piperazin-1-yl]-3-fluoroanilino]-5-methylpyrrolidin-2-one.

What is the SMILES notation for 3-[4-[4-[8-[4-[6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-3-pyridinyl]piperidin-1-yl]-8-oxooctyl]piperazin-1-yl]-3-fluoroanilino]-5-methylpyrrolidin-2-one?

The canonical SMILES for 3-[4-[4-[8-[4-[6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-3-pyridinyl]piperidin-1-yl]-8-oxooctyl]piperazin-1-yl]-3-fluoroanilino]-5-methylpyrrolidin-2-one is CC1CC(Nc2ccc(N3CCN(CCCCCCCC(=O)N4CCC(c5ccc(-c6c(-c7nn(C(C)C)c8ncnc(N)c78)noc6C6CC6)nc5)CC4)CC3)c(F)c2)C(=O)N1.

What is the InChIKey of 3-[4-[4-[8-[4-[6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-3-pyridinyl]piperidin-1-yl]-8-oxooctyl]piperazin-1-yl]-3-fluoroanilino]-5-methylpyrrolidin-2-one?

The InChIKey is RQFWSKYDRKLJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H61FN12O3/c1-29(2)60-46-41(45(49)51-28-52-46)42(55-60)43-40(44(63-56-43)32-10-11-32)36-14-12-33(27-50-36)31-16-19-59(20-17-31)39(61)9-7-5-4-6-8-18-57-21-23-58(24-22-57)38-15-13-34(26-35(38)48)54-37-25-30(3)53-47(37)62/h12-15,26-32,37,54H,4-11,16-25H2,1-3H3,(H,53,62)(H2,49,51,52).

What are the key properties of 3-[4-[4-[8-[4-[6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-3-pyridinyl]piperidin-1-yl]-8-oxooctyl]piperazin-1-yl]-3-fluoroanilino]-5-methylpyrrolidin-2-one?

3-[4-[4-[8-[4-[6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-3-pyridinyl]piperidin-1-yl]-8-oxooctyl]piperazin-1-yl]-3-fluoroanilino]-5-methylpyrrolidin-2-one has a molecular weight of 861.08 g/mol, XLogP of 7.28, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[8-[4-[6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-3-pyridinyl]piperidin-1-yl]-8-oxooctyl]piperazin-1-yl]-3-fluoroanilino]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 177160587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).