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

C50H55F2N11O4 — CID 170004090

About 3-[6-[3-[4-[4-[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]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-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-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 170004090) has the molecular formula C50H55F2N11O4 and a molecular weight of 912.06 g/mol. Its IUPAC name is 3-[6-[3-[4-[4-[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]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-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-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: 170004090
• Molecular Formula: C50H55F2N11O4
• Molecular Weight: 912.06 g/mol
• Exact Mass: 911.44
• IUPAC Name: 3-[6-[3-[4-[4-[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]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(-n3c(C4CC4)c(F)c4cnc(Nc5ccc(N6CCN(C7CCN(C8CN(c9cc%10c(cc9F)C(=O)N(C9CCC(=O)NC9=O)C%10)C8)CC7)CC6)cc5)nc43)nc21
• InChI: InChI=1S/C50H55F2N11O4/c1-2-50(67)16-13-30-5-11-41(55-45(30)50)63-44(29-3-4-29)43(52)37-25-53-49(57-46(37)63)54-32-6-8-33(9-7-32)59-19-21-60(22-20-59)34-14-17-58(18-15-34)35-27-61(28-35)40-23-31-26-62(48(66)36(31)24-38(40)51)39-10-12-42(64)56-47(39)65/h5-9,11,23-25,29,34-35,39,67H,2-4,10,12-22,26-28H2,1H3,(H,53,54,57)(H,56,64,65)/t39?,50-/m1/s1
• InChIKey: HQDSHZMXWMKRFL-MLEWRDEQSA-N
• XLogP: 5.49
• TPSA: 155.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.06
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-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-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-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 170004090) is 3-[6-[3-[4-[4-[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]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-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-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-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-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(-n3c(C4CC4)c(F)c4cnc(Nc5ccc(N6CCN(C7CCN(C8CN(c9cc%10c(cc9F)C(=O)N(C9CCC(=O)NC9=O)C%10)C8)CC7)CC6)cc5)nc43)nc21.

What is the InChIKey of 3-[6-[3-[4-[4-[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]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 HQDSHZMXWMKRFL-MLEWRDEQSA-N. The full InChI is InChI=1S/C50H55F2N11O4/c1-2-50(67)16-13-30-5-11-41(55-45(30)50)63-44(29-3-4-29)43(52)37-25-53-49(57-46(37)63)54-32-6-8-33(9-7-32)59-19-21-60(22-20-59)34-14-17-58(18-15-34)35-27-61(28-35)40-23-31-26-62(48(66)36(31)24-38(40)51)39-10-12-42(64)56-47(39)65/h5-9,11,23-25,29,34-35,39,67H,2-4,10,12-22,26-28H2,1H3,(H,53,54,57)(H,56,64,65)/t39?,50-/m1/s1.

What are the key properties of 3-[6-[3-[4-[4-[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]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-[[6-cyclopropyl-7-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-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 912.06 g/mol, XLogP of 5.49, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[4-[4-[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]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 170004090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).