ethane;3-[7-[4-[[1-[4-[[1-(7-hydroxy-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]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C47H55N11O5 — CID 166143194

About ethane;3-[7-[4-[[1-[4-[[1-(7-hydroxy-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]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

ethane;3-[7-[4-[[1-[4-[[1-(7-hydroxy-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]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166143194) has the molecular formula C47H55N11O5 and a molecular weight of 854.03 g/mol. Its IUPAC name is ethane;3-[7-[4-[[1-[4-[[1-(7-hydroxy-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]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: ethane;3-[7-[4-[[1-[4-[[1-(7-hydroxy-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]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166143194
• Molecular Formula: C47H55N11O5
• Molecular Weight: 854.03 g/mol
• Exact Mass: 853.44
• IUPAC Name: ethane;3-[7-[4-[[1-[4-[[1-(7-hydroxy-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]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC(CN5CCN(c6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)nc2n1-c1ccc2c(n1)C(O)CC2.CC
• InChI: InChI=1S/C45H49N11O5.C2H6/c1-2-18-55-44(61)33-25-46-45(50-41(33)56(55)38-14-7-29-6-13-37(57)40(29)48-38)47-30-8-10-31(11-9-30)52-19-16-28(17-20-52)26-51-21-23-53(24-22-51)35-5-3-4-32-34(35)27-54(43(32)60)36-12-15-39(58)49-42(36)59;1-2/h2-5,7-11,14,25,28,36-37,57H,1,6,12-13,15-24,26-27H2,(H,46,47,50)(H,49,58,59);1-2H3
• InChIKey: DMRSKLLSENMILK-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 174.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.03
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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 ethane;3-[7-[4-[[1-[4-[[1-(7-hydroxy-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]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of ethane;3-[7-[4-[[1-[4-[[1-(7-hydroxy-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]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166143194) is ethane;3-[7-[4-[[1-[4-[[1-(7-hydroxy-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]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for ethane;3-[7-[4-[[1-[4-[[1-(7-hydroxy-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]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for ethane;3-[7-[4-[[1-[4-[[1-(7-hydroxy-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]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC(CN5CCN(c6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)nc2n1-c1ccc2c(n1)C(O)CC2.CC.

What is the InChIKey of ethane;3-[7-[4-[[1-[4-[[1-(7-hydroxy-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]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is DMRSKLLSENMILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49N11O5.C2H6/c1-2-18-55-44(61)33-25-46-45(50-41(33)56(55)38-14-7-29-6-13-37(57)40(29)48-38)47-30-8-10-31(11-9-30)52-19-16-28(17-20-52)26-51-21-23-53(24-22-51)35-5-3-4-32-34(35)27-54(43(32)60)36-12-15-39(58)49-42(36)59;1-2/h2-5,7-11,14,25,28,36-37,57H,1,6,12-13,15-24,26-27H2,(H,46,47,50)(H,49,58,59);1-2H3.

What are the key properties of ethane;3-[7-[4-[[1-[4-[[1-(7-hydroxy-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]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

ethane;3-[7-[4-[[1-[4-[[1-(7-hydroxy-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]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 854.03 g/mol, XLogP of 4.71, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-[7-[4-[[1-[4-[[1-(7-hydroxy-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]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166143194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).