2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl (4S)-4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]-3,3-dimethylpiperidine-1-carboxylate

C50H64F2N14O5 — CID 177160577

About 2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl (4S)-4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]-3,3-dimethylpiperidine-1-carboxylate

2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl (4S)-4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]-3,3-dimethylpiperidine-1-carboxylate (PubChem CID 177160577) has the molecular formula C50H64F2N14O5 and a molecular weight of 979.15 g/mol. Its IUPAC name is 2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl (4S)-4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]-3,3-dimethylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl (4S)-4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]-3,3-dimethylpiperidine-1-carboxylate
• PubChem CID: 177160577
• Molecular Formula: C50H64F2N14O5
• Molecular Weight: 979.15 g/mol
• Exact Mass: 978.52
• IUPAC Name: 2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl (4S)-4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]-3,3-dimethylpiperidine-1-carboxylate
• SMILES: CC1(C)CN(C(=O)OCCN2CCC(CN3CCN(c4c(F)cc(NC5CCC(=O)NC5=O)cc4F)CC3)CC2)CC[C@@H]1c1cnc(-c2c(-c3nn(C(C)(C)C)c4ncnc(N)c34)noc2C2CC2)nc1
• InChI: InChI=1S/C50H64F2N14O5/c1-49(2,3)66-46-39(44(53)56-28-57-46)40(60-66)41-38(43(71-61-41)30-6-7-30)45-54-24-31(25-55-45)33-12-15-65(27-50(33,4)5)48(69)70-21-20-62-13-10-29(11-14-62)26-63-16-18-64(19-17-63)42-34(51)22-32(23-35(42)52)58-36-8-9-37(67)59-47(36)68/h22-25,28-30,33,36,58H,6-21,26-27H2,1-5H3,(H2,53,56,57)(H,59,67,68)/t33-,36?/m1/s1
• InChIKey: KWTBJGGBSZIXTD-GHJZRCEGSA-N
• XLogP: 6.13
• TPSA: 218.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.15
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl (4S)-4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]-3,3-dimethylpiperidine-1-carboxylate?

The IUPAC name of 2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl (4S)-4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]-3,3-dimethylpiperidine-1-carboxylate (CID 177160577) is 2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl (4S)-4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]-3,3-dimethylpiperidine-1-carboxylate.

What is the SMILES notation for 2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl (4S)-4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]-3,3-dimethylpiperidine-1-carboxylate?

The canonical SMILES for 2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl (4S)-4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]-3,3-dimethylpiperidine-1-carboxylate is CC1(C)CN(C(=O)OCCN2CCC(CN3CCN(c4c(F)cc(NC5CCC(=O)NC5=O)cc4F)CC3)CC2)CC[C@@H]1c1cnc(-c2c(-c3nn(C(C)(C)C)c4ncnc(N)c34)noc2C2CC2)nc1.

What is the InChIKey of 2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl (4S)-4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]-3,3-dimethylpiperidine-1-carboxylate?

The InChIKey is KWTBJGGBSZIXTD-GHJZRCEGSA-N. The full InChI is InChI=1S/C50H64F2N14O5/c1-49(2,3)66-46-39(44(53)56-28-57-46)40(60-66)41-38(43(71-61-41)30-6-7-30)45-54-24-31(25-55-45)33-12-15-65(27-50(33,4)5)48(69)70-21-20-62-13-10-29(11-14-62)26-63-16-18-64(19-17-63)42-34(51)22-32(23-35(42)52)58-36-8-9-37(67)59-47(36)68/h22-25,28-30,33,36,58H,6-21,26-27H2,1-5H3,(H2,53,56,57)(H,59,67,68)/t33-,36?/m1/s1.

What are the key properties of 2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl (4S)-4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]-3,3-dimethylpiperidine-1-carboxylate?

2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl (4S)-4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]-3,3-dimethylpiperidine-1-carboxylate has a molecular weight of 979.15 g/mol, XLogP of 6.13, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl (4S)-4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]-3,3-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 177160577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).