3-[6-[3-[4-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C49H57FN12O5 — CID 170010584

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

3-[6-[3-[4-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170010584) has the molecular formula C49H57FN12O5 and a molecular weight of 913.07 g/mol. Its IUPAC name is 3-[6-[3-[4-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]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-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170010584
• Molecular Formula: C49H57FN12O5
• Molecular Weight: 913.07 g/mol
• Exact Mass: 912.46
• IUPAC Name: 3-[6-[3-[4-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC[C@@]1(O)CCc2ccc(-n3c4nc(Nc5ccc(N6CCN(C7CCN(C8CN(c9cc%10c(cc9F)C(=O)N(C9CCC(=O)NC9=O)C%10)C8)CC7)CC6)cc5)ncc4c(=O)n3C(C)C)nc21
• InChI: InChI=1S/C49H57FN12O5/c1-4-49(67)16-13-30-5-11-41(53-43(30)49)62-44-37(47(66)61(62)29(2)3)25-51-48(55-44)52-32-6-8-33(9-7-32)57-19-21-58(22-20-57)34-14-17-56(18-15-34)35-27-59(28-35)40-23-31-26-60(46(65)36(31)24-38(40)50)39-10-12-42(63)54-45(39)64/h5-9,11,23-25,29,34-35,39,67H,4,10,12-22,26-28H2,1-3H3,(H,51,52,55)(H,54,63,64)/t39?,49-/m1/s1
• InChIKey: ZASSQIHUNQVLIL-ZRUABPFASA-N
• XLogP: 4.22
• TPSA: 177.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.07
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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 3-[6-[3-[4-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]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-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170010584) is 3-[6-[3-[4-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]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-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]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-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC[C@@]1(O)CCc2ccc(-n3c4nc(Nc5ccc(N6CCN(C7CCN(C8CN(c9cc%10c(cc9F)C(=O)N(C9CCC(=O)NC9=O)C%10)C8)CC7)CC6)cc5)ncc4c(=O)n3C(C)C)nc21.

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

The InChIKey is ZASSQIHUNQVLIL-ZRUABPFASA-N. The full InChI is InChI=1S/C49H57FN12O5/c1-4-49(67)16-13-30-5-11-41(53-43(30)49)62-44-37(47(66)61(62)29(2)3)25-51-48(55-44)52-32-6-8-33(9-7-32)57-19-21-58(22-20-57)34-14-17-56(18-15-34)35-27-59(28-35)40-23-31-26-60(46(65)36(31)24-38(40)50)39-10-12-42(63)54-45(39)64/h5-9,11,23-25,29,34-35,39,67H,4,10,12-22,26-28H2,1-3H3,(H,51,52,55)(H,54,63,64)/t39?,49-/m1/s1.

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

3-[6-[3-[4-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 913.07 g/mol, XLogP of 4.22, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[4-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170010584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).