3-[6-[3-[4-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C44H47N11O4 — CID 166143431

About 3-[6-[3-[4-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[3-[4-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166143431) has the molecular formula C44H47N11O4 and a molecular weight of 793.93 g/mol. Its IUPAC name is 3-[6-[3-[4-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3-[4-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166143431
• Molecular Formula: C44H47N11O4
• Molecular Weight: 793.93 g/mol
• Exact Mass: 793.38
• IUPAC Name: 3-[6-[3-[4-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C5CN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)C5)CC4)cc3)nc2n1-c1ccc2c(n1)C(CC)CC2
• InChI: InChI=1S/C44H47N11O4/c1-3-17-54-43(59)35-23-45-44(49-40(35)55(54)37-15-7-28-6-5-27(4-2)39(28)47-37)46-30-8-10-31(11-9-30)50-18-20-51(21-19-50)33-25-52(26-33)32-12-13-34-29(22-32)24-53(42(34)58)36-14-16-38(56)48-41(36)57/h3,7-13,15,22-23,27,33,36H,1,4-6,14,16-21,24-26H2,2H3,(H,45,46,49)(H,48,56,57)
• InChIKey: IRVGZJWDNIUACN-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 153.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.93
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[4-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3-[4-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166143431) is 3-[6-[3-[4-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[3-[4-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[3-[4-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C5CN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)C5)CC4)cc3)nc2n1-c1ccc2c(n1)C(CC)CC2.

What is the InChIKey of 3-[6-[3-[4-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is IRVGZJWDNIUACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47N11O4/c1-3-17-54-43(59)35-23-45-44(49-40(35)55(54)37-15-7-28-6-5-27(4-2)39(28)47-37)46-30-8-10-31(11-9-30)50-18-20-51(21-19-50)33-25-52(26-33)32-12-13-34-29(22-32)24-53(42(34)58)36-14-16-38(56)48-41(36)57/h3,7-13,15,22-23,27,33,36H,1,4-6,14,16-21,24-26H2,2H3,(H,45,46,49)(H,48,56,57).

What are the key properties of 3-[6-[3-[4-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[3-[4-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 793.93 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[4-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166143431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).