2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-[4-[[1-(6-methoxy-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]propylamino]isoindole-1,3-dione

C40H41N11O6 — CID 147124101

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-[4-[[1-(6-methoxy-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]propylamino]isoindole-1,3-dione
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2n1-c1cccc(OC)n1
InChIInChI=1S/C40H41N11O6/c1-3-18-49-37(54)28-24-42-40(46-35(28)51(49)31-9-5-10-33(44-31)57-2)43-25-11-13-26(14-12-25)48-22-20-47(21-23-48)19-6-17-41-29-8-4-7-27-34(29)39(56)50(38(27)55)30-15-16-32(52)45-36(30)53/h3-5,7-14,24,30,41H,1,6,15-23H2,2H3,(H,42,43,46)(H,45,52,53)
InChIKeyBOYBKICZRMHVLE-UHFFFAOYSA-N
MW771.84 g/mol
LogP2.94
Rot. Bonds13

About 2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-[4-[[1-(6-methoxy-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]propylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-[4-[[1-(6-methoxy-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]propylamino]isoindole-1,3-dione (PubChem CID 147124101) has the molecular formula C40H41N11O6 and a molecular weight of 771.84 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-[4-[[1-(6-methoxy-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]propylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-[4-[[1-(6-methoxy-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]propylamino]isoindole-1,3-dione
PubChem CID147124101
Molecular FormulaC40H41N11O6
Molecular Weight771.84 g/mol
Exact Mass771.32
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-[4-[[1-(6-methoxy-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]propylamino]isoindole-1,3-dione
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2n1-c1cccc(OC)n1
InChIInChI=1S/C40H41N11O6/c1-3-18-49-37(54)28-24-42-40(46-35(28)51(49)31-9-5-10-33(44-31)57-2)43-25-11-13-26(14-12-25)48-22-20-47(21-23-48)19-6-17-41-29-8-4-7-27-34(29)39(56)50(38(27)55)30-15-16-32(52)45-36(30)53/h3-5,7-14,24,30,41H,1,6,15-23H2,2H3,(H,42,43,46)(H,45,52,53)
InChIKeyBOYBKICZRMHVLE-UHFFFAOYSA-N
XLogP2.94
TPSA188.92 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.84
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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'}

Analyze 2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-[4-[[1-(6-methoxy-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]propylamino]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-[4-[[1-(6-methoxy-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]propylamino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-[4-[[1-(6-methoxy-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]propylamino]isoindole-1,3-dione (CID 147124101) is 2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-[4-[[1-(6-methoxy-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]propylamino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-[4-[[1-(6-methoxy-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]propylamino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-[4-[[1-(6-methoxy-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]propylamino]isoindole-1,3-dione is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2n1-c1cccc(OC)n1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-[4-[[1-(6-methoxy-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]propylamino]isoindole-1,3-dione?
The InChIKey is BOYBKICZRMHVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N11O6/c1-3-18-49-37(54)28-24-42-40(46-35(28)51(49)31-9-5-10-33(44-31)57-2)43-25-11-13-26(14-12-25)48-22-20-47(21-23-48)19-6-17-41-29-8-4-7-27-34(29)39(56)50(38(27)55)30-15-16-32(52)45-36(30)53/h3-5,7-14,24,30,41H,1,6,15-23H2,2H3,(H,42,43,46)(H,45,52,53).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-[4-[[1-(6-methoxy-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]propylamino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-[4-[[1-(6-methoxy-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]propylamino]isoindole-1,3-dione has a molecular weight of 771.84 g/mol, XLogP of 2.94, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-[4-[[1-(6-methoxy-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]propylamino]isoindole-1,3-dione is sourced from PubChem (CID 147124101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).