ethane;1-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;bis(2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one);bis(6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one)

C123H136F6N30O11 — CID 163665623

About ethane;1-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;bis(2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one);bis(6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one)

ethane;1-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;bis(2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one);bis(6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one) (PubChem CID 163665623) has the molecular formula C123H136F6N30O11 and a molecular weight of 2324.63 g/mol. Its IUPAC name is ethane;1-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;bis(2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one);bis(6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one).

Molecular Properties

• Compound Name: ethane;1-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;bis(2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one);bis(6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one)
• PubChem CID: 163665623
• Molecular Formula: C123H136F6N30O11
• Molecular Weight: 2324.63 g/mol
• Exact Mass: 2323.09
• IUPAC Name: ethane;1-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;bis(2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one);bis(6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one)
• SMILES: C=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3ccccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3ccccc3C2=O)C(=O)N1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(F)(F)F)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(F)(F)F)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(OC)n1.CC.CC.CC
• InChI: InChI=1S/2C25H25F3N8O.C25H28N8O2.C14H12N2O3.2C14H14N2O2.3C2H6/c2*1-3-11-35-23(37)19-16-29-24(30-17-7-9-18(10-8-17)34-14-12-33(2)13-15-34)32-22(19)36(35)21-6-4-5-20(31-21)25(26,27)28;1-4-12-32-24(34)20-17-26-25(29-23(20)33(32)21-6-5-7-22(28-21)35-3)27-18-8-10-19(11-9-18)31-15-13-30(2)14-16-31;1-8-6-7-11(12(17)15-8)16-13(18)9-4-2-3-5-10(9)14(16)19;2*1-9-6-7-12(13(17)15-9)16-8-10-4-2-3-5-11(10)14(16)18;3*1-2/h2*3-10,16H,1,11-15H2,2H3,(H,29,30,32);4-11,17H,1,12-16H2,2-3H3,(H,26,27,29);2-5,11H,1,6-7H2,(H,15,17);2*2-5,12H,1,6-8H2,(H,15,17);3*1-2H3
• InChIKey: IYENYJFUJUQXQR-UHFFFAOYSA-N
• XLogP: 17.04
• TPSA: 426.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 22
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2324.63
LogP ≤ 5	17.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

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;1-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;bis(2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one);bis(6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one)?

The IUPAC name of ethane;1-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;bis(2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one);bis(6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one) (CID 163665623) is ethane;1-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;bis(2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one);bis(6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one).

What is the SMILES notation for ethane;1-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;bis(2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one);bis(6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one)?

The canonical SMILES for ethane;1-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;bis(2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one);bis(6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one) is C=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3ccccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3ccccc3C2=O)C(=O)N1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(F)(F)F)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(F)(F)F)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(OC)n1.CC.CC.CC.

What is the InChIKey of ethane;1-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;bis(2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one);bis(6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one)?

The InChIKey is IYENYJFUJUQXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H25F3N8O.C25H28N8O2.C14H12N2O3.2C14H14N2O2.3C2H6/c2*1-3-11-35-23(37)19-16-29-24(30-17-7-9-18(10-8-17)34-14-12-33(2)13-15-34)32-22(19)36(35)21-6-4-5-20(31-21)25(26,27)28;1-4-12-32-24(34)20-17-26-25(29-23(20)33(32)21-6-5-7-22(28-21)35-3)27-18-8-10-19(11-9-18)31-15-13-30(2)14-16-31;1-8-6-7-11(12(17)15-8)16-13(18)9-4-2-3-5-10(9)14(16)19;2*1-9-6-7-12(13(17)15-9)16-8-10-4-2-3-5-11(10)14(16)18;3*1-2/h2*3-10,16H,1,11-15H2,2H3,(H,29,30,32);4-11,17H,1,12-16H2,2-3H3,(H,26,27,29);2-5,11H,1,6-7H2,(H,15,17);2*2-5,12H,1,6-8H2,(H,15,17);3*1-2H3.

What are the key properties of ethane;1-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;bis(2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one);bis(6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one)?

ethane;1-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;bis(2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one);bis(6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one) has a molecular weight of 2324.63 g/mol, XLogP of 17.04, 22 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;bis(2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one);bis(6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one) is sourced from PubChem (CID 163665623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).