3-[4-[4-[[1-[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]piperidin-4-yl]amino]butoxy]phenyl]piperidine-2,6-dione

C44H51N9O4 — CID 171098603

About 3-[4-[4-[[1-[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]piperidin-4-yl]amino]butoxy]phenyl]piperidine-2,6-dione

3-[4-[4-[[1-[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]piperidin-4-yl]amino]butoxy]phenyl]piperidine-2,6-dione (PubChem CID 171098603) has the molecular formula C44H51N9O4 and a molecular weight of 769.95 g/mol. Its IUPAC name is 3-[4-[4-[[1-[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]piperidin-4-yl]amino]butoxy]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[[1-[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]piperidin-4-yl]amino]butoxy]phenyl]piperidine-2,6-dione
• PubChem CID: 171098603
• Molecular Formula: C44H51N9O4
• Molecular Weight: 769.95 g/mol
• Exact Mass: 769.41
• IUPAC Name: 3-[4-[4-[[1-[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]piperidin-4-yl]amino]butoxy]phenyl]piperidine-2,6-dione
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC(NCCCCOc5ccc(C6CCC(=O)NC6=O)cc5)CC4)cc3)nc2n1-c1ccc2c(n1)C(CC)CC2
• InChI: InChI=1S/C44H51N9O4/c1-3-24-52-43(56)37-28-46-44(50-41(37)53(52)38-19-11-31-8-7-29(4-2)40(31)48-38)47-33-12-14-34(15-13-33)51-25-21-32(22-26-51)45-23-5-6-27-57-35-16-9-30(10-17-35)36-18-20-39(54)49-42(36)55/h3,9-17,19,28-29,32,36,45H,1,4-8,18,20-27H2,2H3,(H,46,47,50)(H,49,54,55)
• InChIKey: ISPRJXNGIWXXSZ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 148.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.95
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[4-[4-[[1-[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]piperidin-4-yl]amino]butoxy]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[[1-[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]piperidin-4-yl]amino]butoxy]phenyl]piperidine-2,6-dione (CID 171098603) is 3-[4-[4-[[1-[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]piperidin-4-yl]amino]butoxy]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[[1-[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]piperidin-4-yl]amino]butoxy]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[[1-[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]piperidin-4-yl]amino]butoxy]phenyl]piperidine-2,6-dione is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC(NCCCCOc5ccc(C6CCC(=O)NC6=O)cc5)CC4)cc3)nc2n1-c1ccc2c(n1)C(CC)CC2.

What is the InChIKey of 3-[4-[4-[[1-[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]piperidin-4-yl]amino]butoxy]phenyl]piperidine-2,6-dione?

The InChIKey is ISPRJXNGIWXXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51N9O4/c1-3-24-52-43(56)37-28-46-44(50-41(37)53(52)38-19-11-31-8-7-29(4-2)40(31)48-38)47-33-12-14-34(15-13-33)51-25-21-32(22-26-51)45-23-5-6-27-57-35-16-9-30(10-17-35)36-18-20-39(54)49-42(36)55/h3,9-17,19,28-29,32,36,45H,1,4-8,18,20-27H2,2H3,(H,46,47,50)(H,49,54,55).

What are the key properties of 3-[4-[4-[[1-[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]piperidin-4-yl]amino]butoxy]phenyl]piperidine-2,6-dione?

3-[4-[4-[[1-[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]piperidin-4-yl]amino]butoxy]phenyl]piperidine-2,6-dione has a molecular weight of 769.95 g/mol, XLogP of 6.28, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[[1-[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]piperidin-4-yl]amino]butoxy]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 171098603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).