3-[6-[3-[[4-[2-[4-[[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]methyl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C46H51F2N11O4 — CID 170004085

About 3-[6-[3-[[4-[2-[4-[[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]methyl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[3-[[4-[2-[4-[[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]methyl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170004085) has the molecular formula C46H51F2N11O4 and a molecular weight of 859.98 g/mol. Its IUPAC name is 3-[6-[3-[[4-[2-[4-[[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]methyl]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-[[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]methyl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170004085
• Molecular Formula: C46H51F2N11O4
• Molecular Weight: 859.98 g/mol
• Exact Mass: 859.41
• IUPAC Name: 3-[6-[3-[[4-[2-[4-[[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]methyl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC[C@@]1(O)CCc2ccc(-n3cc(F)c4cnc(Nc5ccc(NCCNC6CCN(CC7CN(c8cc9c(cc8F)C(=O)N(C8CCC(=O)NC8=O)C9)C7)CC6)cc5)nc43)nc21
• InChI: InChI=1S/C46H51F2N11O4/c1-2-46(63)14-11-28-3-9-39(53-41(28)46)59-26-36(48)34-21-51-45(55-42(34)59)52-32-6-4-30(5-7-32)49-15-16-50-31-12-17-56(18-13-31)22-27-23-57(24-27)38-19-29-25-58(44(62)33(29)20-35(38)47)37-8-10-40(60)54-43(37)61/h3-7,9,19-21,26-27,31,37,49-50,63H,2,8,10-18,22-25H2,1H3,(H,51,52,55)(H,54,60,61)/t37?,46-/m1/s1
• InChIKey: DDIXZQJYQZWVPK-VKECHWSDSA-N
• XLogP: 4.74
• TPSA: 172.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.98
LogP ≤ 5	4.74
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-[[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]methyl]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-[[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]methyl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170004085) is 3-[6-[3-[[4-[2-[4-[[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]methyl]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-[[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]methyl]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-[[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]methyl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC[C@@]1(O)CCc2ccc(-n3cc(F)c4cnc(Nc5ccc(NCCNC6CCN(CC7CN(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-[[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]methyl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is DDIXZQJYQZWVPK-VKECHWSDSA-N. The full InChI is InChI=1S/C46H51F2N11O4/c1-2-46(63)14-11-28-3-9-39(53-41(28)46)59-26-36(48)34-21-51-45(55-42(34)59)52-32-6-4-30(5-7-32)49-15-16-50-31-12-17-56(18-13-31)22-27-23-57(24-27)38-19-29-25-58(44(62)33(29)20-35(38)47)37-8-10-40(60)54-43(37)61/h3-7,9,19-21,26-27,31,37,49-50,63H,2,8,10-18,22-25H2,1H3,(H,51,52,55)(H,54,60,61)/t37?,46-/m1/s1.

What are the key properties of 3-[6-[3-[[4-[2-[4-[[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]methyl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[3-[[4-[2-[4-[[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]methyl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 859.98 g/mol, XLogP of 4.74, 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-[[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]methyl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170004085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).