1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-[3-[2-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]propanoyl]piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;4-[9-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]-9-oxononoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[4-[2-[3-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-1-methylidene-3-oxoisoindol-2-yl]piperidine-2,6-dione

C142H161N31O21 — CID 163798921

About 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-[3-[2-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]propanoyl]piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;4-[9-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]-9-oxononoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[4-[2-[3-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-1-methylidene-3-oxoisoindol-2-yl]piperidine-2,6-dione

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-[3-[2-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]propanoyl]piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;4-[9-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]-9-oxononoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[4-[2-[3-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-1-methylidene-3-oxoisoindol-2-yl]piperidine-2,6-dione (PubChem CID 163798921) has the molecular formula C142H161N31O21 and a molecular weight of 2638.05 g/mol. Its IUPAC name is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-[3-[2-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]propanoyl]piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;4-[9-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]-9-oxononoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[4-[2-[3-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-1-methylidene-3-oxoisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-[3-[2-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]propanoyl]piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;4-[9-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]-9-oxononoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[4-[2-[3-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-1-methylidene-3-oxoisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 163798921
• Molecular Formula: C142H161N31O21
• Molecular Weight: 2638.05 g/mol
• Exact Mass: 2636.25
• IUPAC Name: 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-[3-[2-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]propanoyl]piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;4-[9-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]-9-oxononoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[4-[2-[3-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-1-methylidene-3-oxoisoindol-2-yl]piperidine-2,6-dione
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C(=O)CCCCCCCCOc5cccc6c5C(=O)N(C5CCC(=C)NC5=O)C6=O)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C(=O)CCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C(=O)CCOCCOCCCc5cccc6c5CN(C5CCC(=C)NC5=O)C6=O)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C49H56N10O7.C48H56N10O7.C45H49N11O7/c1-5-25-57-45(62)36-31-50-48(54-43(36)59(57)40-17-13-16-39(53-40)49(3,4)65)52-33-20-22-34(23-21-33)55-26-28-56(29-27-55)41(60)18-10-8-6-7-9-11-30-66-38-15-12-14-35-42(38)47(64)58(46(35)63)37-24-19-32(2)51-44(37)61;1-5-21-57-46(62)37-30-49-47(53-43(37)58(57)41-13-7-12-40(52-41)48(3,4)63)51-34-15-17-35(18-16-34)54-22-24-55(25-23-54)42(59)20-27-65-29-28-64-26-8-10-33-9-6-11-36-38(33)31-56(45(36)61)39-19-14-32(2)50-44(39)60;1-5-20-54-42(60)32-27-47-44(51-40(32)56(54)36-11-7-10-35(49-36)45(3,4)62)48-29-12-14-30(15-13-29)52-21-23-53(24-22-52)38(58)18-25-63-26-19-46-33-9-6-8-31-28(2)55(43(61)39(31)33)34-16-17-37(57)50-41(34)59/h5,12-17,20-23,31,37,65H,1-2,6-11,18-19,24-30H2,3-4H3,(H,51,61)(H,50,52,54);5-7,9,11-13,15-18,30,39,63H,1-2,8,10,14,19-29,31H2,3-4H3,(H,50,60)(H,49,51,53);5-15,27,34,46,62H,1-2,16-26H2,3-4H3,(H,47,48,51)(H,50,57,59)
• InChIKey: NDGPZBBRYYYYHA-UHFFFAOYSA-N
• XLogP: 14.10
• TPSA: 595.55 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 43
• Rotatable Bonds: 51
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2638.05
LogP ≤ 5	14.10
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	43

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 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-[3-[2-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]propanoyl]piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;4-[9-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]-9-oxononoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[4-[2-[3-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-1-methylidene-3-oxoisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-[3-[2-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]propanoyl]piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;4-[9-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]-9-oxononoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[4-[2-[3-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-1-methylidene-3-oxoisoindol-2-yl]piperidine-2,6-dione (CID 163798921) is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-[3-[2-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]propanoyl]piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;4-[9-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]-9-oxononoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[4-[2-[3-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-1-methylidene-3-oxoisoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-[3-[2-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]propanoyl]piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;4-[9-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]-9-oxononoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[4-[2-[3-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-1-methylidene-3-oxoisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-[3-[2-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]propanoyl]piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;4-[9-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]-9-oxononoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[4-[2-[3-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-1-methylidene-3-oxoisoindol-2-yl]piperidine-2,6-dione is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C(=O)CCCCCCCCOc5cccc6c5C(=O)N(C5CCC(=C)NC5=O)C6=O)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C(=O)CCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C(=O)CCOCCOCCCc5cccc6c5CN(C5CCC(=C)NC5=O)C6=O)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.

What is the InChIKey of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-[3-[2-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]propanoyl]piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;4-[9-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]-9-oxononoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[4-[2-[3-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-1-methylidene-3-oxoisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is NDGPZBBRYYYYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56N10O7.C48H56N10O7.C45H49N11O7/c1-5-25-57-45(62)36-31-50-48(54-43(36)59(57)40-17-13-16-39(53-40)49(3,4)65)52-33-20-22-34(23-21-33)55-26-28-56(29-27-55)41(60)18-10-8-6-7-9-11-30-66-38-15-12-14-35-42(38)47(64)58(46(35)63)37-24-19-32(2)51-44(37)61;1-5-21-57-46(62)37-30-49-47(53-43(37)58(57)41-13-7-12-40(52-41)48(3,4)63)51-34-15-17-35(18-16-34)54-22-24-55(25-23-54)42(59)20-27-65-29-28-64-26-8-10-33-9-6-11-36-38(33)31-56(45(36)61)39-19-14-32(2)50-44(39)60;1-5-20-54-42(60)32-27-47-44(51-40(32)56(54)36-11-7-10-35(49-36)45(3,4)62)48-29-12-14-30(15-13-29)52-21-23-53(24-22-52)38(58)18-25-63-26-19-46-33-9-6-8-31-28(2)55(43(61)39(31)33)34-16-17-37(57)50-41(34)59/h5,12-17,20-23,31,37,65H,1-2,6-11,18-19,24-30H2,3-4H3,(H,51,61)(H,50,52,54);5-7,9,11-13,15-18,30,39,63H,1-2,8,10,14,19-29,31H2,3-4H3,(H,50,60)(H,49,51,53);5-15,27,34,46,62H,1-2,16-26H2,3-4H3,(H,47,48,51)(H,50,57,59).

What are the key properties of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-[3-[2-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]propanoyl]piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;4-[9-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]-9-oxononoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[4-[2-[3-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-1-methylidene-3-oxoisoindol-2-yl]piperidine-2,6-dione?

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-[3-[2-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]propanoyl]piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;4-[9-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]-9-oxononoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[4-[2-[3-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-1-methylidene-3-oxoisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 2638.05 g/mol, XLogP of 14.10, 51 rotatable bonds, 10 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-[3-[2-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]propanoyl]piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;4-[9-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]-9-oxononoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[4-[2-[3-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-1-methylidene-3-oxoisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 163798921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).