3-[6-[3-[4-[2-[4-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]anilino]ethylamino]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C48H53F2N11O4 — CID 170007910

About 3-[6-[3-[4-[2-[4-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]anilino]ethylamino]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[3-[4-[2-[4-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]anilino]ethylamino]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170007910) has the molecular formula C48H53F2N11O4 and a molecular weight of 886.02 g/mol. Its IUPAC name is 3-[6-[3-[4-[2-[4-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]anilino]ethylamino]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3-[4-[2-[4-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]anilino]ethylamino]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170007910
• Molecular Formula: C48H53F2N11O4
• Molecular Weight: 886.02 g/mol
• Exact Mass: 885.43
• IUPAC Name: 3-[6-[3-[4-[2-[4-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]anilino]ethylamino]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC[C@@]1(O)CCc2ccc(-n3c(C4CC4)c(F)c4cnc(Nc5ccc(NCCNC6CCN(C7CN(c8cc9c(cc8F)C(=O)N(C8CCC(=O)NC8=O)C9)C7)CC6)cc5)nc43)nc21
• InChI: InChI=1S/C48H53F2N11O4/c1-2-48(65)16-13-28-5-11-39(55-43(28)48)61-42(27-3-4-27)41(50)35-23-53-47(57-44(35)61)54-32-8-6-30(7-9-32)51-17-18-52-31-14-19-58(20-15-31)33-25-59(26-33)38-21-29-24-60(46(64)34(29)22-36(38)49)37-10-12-40(62)56-45(37)63/h5-9,11,21-23,27,31,33,37,51-52,65H,2-4,10,12-20,24-26H2,1H3,(H,53,54,57)(H,56,62,63)/t37?,48-/m1/s1
• InChIKey: TTWHJGWFFIQAAL-KBRWLYRUSA-N
• XLogP: 5.37
• TPSA: 172.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.02
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[4-[2-[4-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]anilino]ethylamino]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3-[4-[2-[4-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]anilino]ethylamino]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170007910) is 3-[6-[3-[4-[2-[4-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]anilino]ethylamino]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[3-[4-[2-[4-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]anilino]ethylamino]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[3-[4-[2-[4-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]anilino]ethylamino]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC[C@@]1(O)CCc2ccc(-n3c(C4CC4)c(F)c4cnc(Nc5ccc(NCCNC6CCN(C7CN(c8cc9c(cc8F)C(=O)N(C8CCC(=O)NC8=O)C9)C7)CC6)cc5)nc43)nc21.

What is the InChIKey of 3-[6-[3-[4-[2-[4-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]anilino]ethylamino]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is TTWHJGWFFIQAAL-KBRWLYRUSA-N. The full InChI is InChI=1S/C48H53F2N11O4/c1-2-48(65)16-13-28-5-11-39(55-43(28)48)61-42(27-3-4-27)41(50)35-23-53-47(57-44(35)61)54-32-8-6-30(7-9-32)51-17-18-52-31-14-19-58(20-15-31)33-25-59(26-33)38-21-29-24-60(46(64)34(29)22-36(38)49)37-10-12-40(62)56-45(37)63/h5-9,11,21-23,27,31,33,37,51-52,65H,2-4,10,12-20,24-26H2,1H3,(H,53,54,57)(H,56,62,63)/t37?,48-/m1/s1.

What are the key properties of 3-[6-[3-[4-[2-[4-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]anilino]ethylamino]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[3-[4-[2-[4-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]anilino]ethylamino]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 886.02 g/mol, XLogP of 5.37, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[4-[2-[4-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]anilino]ethylamino]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170007910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).