3-[6-[4-[4-[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]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C43H46N10O6 — CID 166143264

About 3-[6-[4-[4-[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]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[4-[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]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166143264) has the molecular formula C43H46N10O6 and a molecular weight of 798.91 g/mol. Its IUPAC name is 3-[6-[4-[4-[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]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[4-[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]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166143264
• Molecular Formula: C43H46N10O6
• Molecular Weight: 798.91 g/mol
• Exact Mass: 798.36
• IUPAC Name: 3-[6-[4-[4-[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]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCCCOc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2n1-c1ccc2c(n1)C(O)CC2
• InChI: InChI=1S/C43H46N10O6/c1-2-17-52-42(58)33-25-44-43(48-39(33)53(52)36-15-6-27-5-14-35(54)38(27)46-36)45-29-7-9-30(10-8-29)50-21-19-49(20-22-50)18-3-4-23-59-31-11-12-32-28(24-31)26-51(41(32)57)34-13-16-37(55)47-40(34)56/h2,6-12,15,24-25,34-35,54H,1,3-5,13-14,16-23,26H2,(H,44,45,48)(H,47,55,56)
• InChIKey: GGMXUEGTPFIGQV-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 180.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.91
LogP ≤ 5	3.63
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': '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-[6-[4-[4-[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]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[4-[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]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166143264) is 3-[6-[4-[4-[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]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[4-[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]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[4-[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]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCCCOc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2n1-c1ccc2c(n1)C(O)CC2.

What is the InChIKey of 3-[6-[4-[4-[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]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is GGMXUEGTPFIGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N10O6/c1-2-17-52-42(58)33-25-44-43(48-39(33)53(52)36-15-6-27-5-14-35(54)38(27)46-36)45-29-7-9-30(10-8-29)50-21-19-49(20-22-50)18-3-4-23-59-31-11-12-32-28(24-31)26-51(41(32)57)34-13-16-37(55)47-40(34)56/h2,6-12,15,24-25,34-35,54H,1,3-5,13-14,16-23,26H2,(H,44,45,48)(H,47,55,56).

What are the key properties of 3-[6-[4-[4-[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]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[4-[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]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 798.91 g/mol, XLogP of 3.63, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[4-[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]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166143264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).