3-[4-[3-[4-[2-[4-[[2-(3,3-difluoroprop-2-enyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]anilino]ethylamino]piperidin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione

C45H51F2N11O4 — CID 170004461

About 3-[4-[3-[4-[2-[4-[[2-(3,3-difluoroprop-2-enyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]anilino]ethylamino]piperidin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione

3-[4-[3-[4-[2-[4-[[2-(3,3-difluoroprop-2-enyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]anilino]ethylamino]piperidin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 170004461) has the molecular formula C45H51F2N11O4 and a molecular weight of 847.97 g/mol. Its IUPAC name is 3-[4-[3-[4-[2-[4-[[2-(3,3-difluoroprop-2-enyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]anilino]ethylamino]piperidin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[3-[4-[2-[4-[[2-(3,3-difluoroprop-2-enyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]anilino]ethylamino]piperidin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 170004461
• Molecular Formula: C45H51F2N11O4
• Molecular Weight: 847.97 g/mol
• Exact Mass: 847.41
• IUPAC Name: 3-[4-[3-[4-[2-[4-[[2-(3,3-difluoroprop-2-enyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]anilino]ethylamino]piperidin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: CC[C@@]1(O)CCc2ccc(-n3c4nc(Nc5ccc(NCCNC6CCN(C7CN(c8ccc(C9CCC(=O)NC9=O)cc8)C7)CC6)cc5)ncc4c(=O)n3CC=C(F)F)nc21
• InChI: InChI=1S/C45H51F2N11O4/c1-2-45(62)19-15-29-5-13-38(52-40(29)45)58-41-36(43(61)57(58)24-18-37(46)47)25-50-44(54-41)51-32-8-6-30(7-9-32)48-20-21-49-31-16-22-55(23-17-31)34-26-56(27-34)33-10-3-28(4-11-33)35-12-14-39(59)53-42(35)60/h3-11,13,18,25,31,34-35,48-49,62H,2,12,14-17,19-24,26-27H2,1H3,(H,50,51,54)(H,53,59,60)/t35?,45-/m1/s1
• InChIKey: OXQKANQQJSDDJV-GDIMGYMSSA-N
• XLogP: 4.92
• TPSA: 174.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.97
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', '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-[3-[4-[2-[4-[[2-(3,3-difluoroprop-2-enyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]anilino]ethylamino]piperidin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[3-[4-[2-[4-[[2-(3,3-difluoroprop-2-enyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]anilino]ethylamino]piperidin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione (CID 170004461) is 3-[4-[3-[4-[2-[4-[[2-(3,3-difluoroprop-2-enyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]anilino]ethylamino]piperidin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[3-[4-[2-[4-[[2-(3,3-difluoroprop-2-enyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]anilino]ethylamino]piperidin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[3-[4-[2-[4-[[2-(3,3-difluoroprop-2-enyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]anilino]ethylamino]piperidin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione is CC[C@@]1(O)CCc2ccc(-n3c4nc(Nc5ccc(NCCNC6CCN(C7CN(c8ccc(C9CCC(=O)NC9=O)cc8)C7)CC6)cc5)ncc4c(=O)n3CC=C(F)F)nc21.

What is the InChIKey of 3-[4-[3-[4-[2-[4-[[2-(3,3-difluoroprop-2-enyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]anilino]ethylamino]piperidin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione?

The InChIKey is OXQKANQQJSDDJV-GDIMGYMSSA-N. The full InChI is InChI=1S/C45H51F2N11O4/c1-2-45(62)19-15-29-5-13-38(52-40(29)45)58-41-36(43(61)57(58)24-18-37(46)47)25-50-44(54-41)51-32-8-6-30(7-9-32)48-20-21-49-31-16-22-55(23-17-31)34-26-56(27-34)33-10-3-28(4-11-33)35-12-14-39(59)53-42(35)60/h3-11,13,18,25,31,34-35,48-49,62H,2,12,14-17,19-24,26-27H2,1H3,(H,50,51,54)(H,53,59,60)/t35?,45-/m1/s1.

What are the key properties of 3-[4-[3-[4-[2-[4-[[2-(3,3-difluoroprop-2-enyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]anilino]ethylamino]piperidin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione?

3-[4-[3-[4-[2-[4-[[2-(3,3-difluoroprop-2-enyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]anilino]ethylamino]piperidin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 847.97 g/mol, XLogP of 4.92, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[4-[2-[4-[[2-(3,3-difluoroprop-2-enyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]anilino]ethylamino]piperidin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 170004461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).