3-[4-[4-[[1-[3-[[4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidin-1-yl]-hydroxymethoxy]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3,5-difluoroanilino]piperidine-2,6-dione

C48H60F2N14O6 — CID 177160343

About 3-[4-[4-[[1-[3-[[4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidin-1-yl]-hydroxymethoxy]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3,5-difluoroanilino]piperidine-2,6-dione

3-[4-[4-[[1-[3-[[4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidin-1-yl]-hydroxymethoxy]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3,5-difluoroanilino]piperidine-2,6-dione (PubChem CID 177160343) has the molecular formula C48H60F2N14O6 and a molecular weight of 967.10 g/mol. Its IUPAC name is 3-[4-[4-[[1-[3-[[4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidin-1-yl]-hydroxymethoxy]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3,5-difluoroanilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[[1-[3-[[4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidin-1-yl]-hydroxymethoxy]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3,5-difluoroanilino]piperidine-2,6-dione
• PubChem CID: 177160343
• Molecular Formula: C48H60F2N14O6
• Molecular Weight: 967.10 g/mol
• Exact Mass: 966.48
• IUPAC Name: 3-[4-[4-[[1-[3-[[4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidin-1-yl]-hydroxymethoxy]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3,5-difluoroanilino]piperidine-2,6-dione
• SMILES: CC(C)n1nc(-c2noc(C3CC3)c2-c2ncc(C3CCN(C(O)OCCC(=O)N4CCC(CN5CCN(c6c(F)cc(NC7CCC(=O)NC7=O)cc6F)CC5)CC4)CC3)cn2)c2c(N)ncnc21
• InChI: InChI=1S/C48H60F2N14O6/c1-27(2)64-46-39(44(51)54-26-55-46)40(58-64)41-38(43(70-59-41)30-3-4-30)45-52-23-31(24-53-45)29-9-14-63(15-10-29)48(68)69-20-11-37(66)61-12-7-28(8-13-61)25-60-16-18-62(19-17-60)42-33(49)21-32(22-34(42)50)56-35-5-6-36(65)57-47(35)67/h21-24,26-30,35,48,56,68H,3-20,25H2,1-2H3,(H2,51,54,55)(H,57,65,67)
• InChIKey: BBXORAJEQIGWJM-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 239.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.10
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[1-[3-[[4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidin-1-yl]-hydroxymethoxy]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3,5-difluoroanilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[[1-[3-[[4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidin-1-yl]-hydroxymethoxy]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3,5-difluoroanilino]piperidine-2,6-dione (CID 177160343) is 3-[4-[4-[[1-[3-[[4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidin-1-yl]-hydroxymethoxy]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3,5-difluoroanilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[[1-[3-[[4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidin-1-yl]-hydroxymethoxy]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3,5-difluoroanilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[[1-[3-[[4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidin-1-yl]-hydroxymethoxy]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3,5-difluoroanilino]piperidine-2,6-dione is CC(C)n1nc(-c2noc(C3CC3)c2-c2ncc(C3CCN(C(O)OCCC(=O)N4CCC(CN5CCN(c6c(F)cc(NC7CCC(=O)NC7=O)cc6F)CC5)CC4)CC3)cn2)c2c(N)ncnc21.

What is the InChIKey of 3-[4-[4-[[1-[3-[[4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidin-1-yl]-hydroxymethoxy]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3,5-difluoroanilino]piperidine-2,6-dione?

The InChIKey is BBXORAJEQIGWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60F2N14O6/c1-27(2)64-46-39(44(51)54-26-55-46)40(58-64)41-38(43(70-59-41)30-3-4-30)45-52-23-31(24-53-45)29-9-14-63(15-10-29)48(68)69-20-11-37(66)61-12-7-28(8-13-61)25-60-16-18-62(19-17-60)42-33(49)21-32(22-34(42)50)56-35-5-6-36(65)57-47(35)67/h21-24,26-30,35,48,56,68H,3-20,25H2,1-2H3,(H2,51,54,55)(H,57,65,67).

What are the key properties of 3-[4-[4-[[1-[3-[[4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidin-1-yl]-hydroxymethoxy]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3,5-difluoroanilino]piperidine-2,6-dione?

3-[4-[4-[[1-[3-[[4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidin-1-yl]-hydroxymethoxy]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3,5-difluoroanilino]piperidine-2,6-dione has a molecular weight of 967.10 g/mol, XLogP of 4.40, 15 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[[1-[3-[[4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidin-1-yl]-hydroxymethoxy]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3,5-difluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 177160343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).