6-[4-(dimethylamino)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;ethane;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(1-methylpiperidin-4-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one

C133H171F3N38O9 — CID 163939590

About 6-[4-(dimethylamino)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;ethane;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(1-methylpiperidin-4-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one

6-[4-(dimethylamino)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;ethane;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(1-methylpiperidin-4-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;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 163939590) has the molecular formula C133H171F3N38O9 and a molecular weight of 2503.08 g/mol. Its IUPAC name is 6-[4-(dimethylamino)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;ethane;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(1-methylpiperidin-4-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;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: 6-[4-(dimethylamino)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;ethane;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(1-methylpiperidin-4-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;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: 163939590
• Molecular Formula: C133H171F3N38O9
• Molecular Weight: 2503.08 g/mol
• Exact Mass: 2501.40
• IUPAC Name: 6-[4-(dimethylamino)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;ethane;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(1-methylpiperidin-4-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;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=CCn1c(=O)c2cnc(NC3CCN(C)CC3)nc2n1-c1cccc(C(C)(C)O)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N(C)C)cc3)nc2n1-c1cccc(C(C)(C)O)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(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(OC)n1.CC.CC.CC.CC.CC
• InChI: InChI=1S/C27H32N8O2.C25H25F3N8O.C25H28N8O2.C24H27N7O2.C22H29N7O2.5C2H6/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37;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;1-6-14-30-22(32)18-15-25-23(26-16-10-12-17(13-11-16)29(4)5)28-21(18)31(30)20-9-7-8-19(27-20)24(2,3)33;1-5-11-28-20(30)16-14-23-21(24-15-9-12-27(4)13-10-15)26-19(16)29(28)18-8-6-7-17(25-18)22(2,3)31;5*1-2/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31);3-10,16H,1,11-15H2,2H3,(H,29,30,32);4-11,17H,1,12-16H2,2-3H3,(H,26,27,29);6-13,15,33H,1,14H2,2-5H3,(H,25,26,28);5-8,14-15,31H,1,9-13H2,2-4H3,(H,23,24,26);5*1-2H3
• InChIKey: RPVWSVJQTVQOLJ-UHFFFAOYSA-N
• XLogP: 19.46
• TPSA: 483.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 47
• Rotatable Bonds: 33
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2503.08
LogP ≤ 5	19.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;ethane;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(1-methylpiperidin-4-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;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 6-[4-(dimethylamino)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;ethane;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(1-methylpiperidin-4-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one (CID 163939590) is 6-[4-(dimethylamino)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;ethane;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(1-methylpiperidin-4-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;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 6-[4-(dimethylamino)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;ethane;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(1-methylpiperidin-4-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;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 6-[4-(dimethylamino)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;ethane;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(1-methylpiperidin-4-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;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=CCn1c(=O)c2cnc(NC3CCN(C)CC3)nc2n1-c1cccc(C(C)(C)O)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N(C)C)cc3)nc2n1-c1cccc(C(C)(C)O)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(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(OC)n1.CC.CC.CC.CC.CC.

What is the InChIKey of 6-[4-(dimethylamino)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;ethane;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(1-methylpiperidin-4-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;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 RPVWSVJQTVQOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O2.C25H25F3N8O.C25H28N8O2.C24H27N7O2.C22H29N7O2.5C2H6/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37;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;1-6-14-30-22(32)18-15-25-23(26-16-10-12-17(13-11-16)29(4)5)28-21(18)31(30)20-9-7-8-19(27-20)24(2,3)33;1-5-11-28-20(30)16-14-23-21(24-15-9-12-27(4)13-10-15)26-19(16)29(28)18-8-6-7-17(25-18)22(2,3)31;5*1-2/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31);3-10,16H,1,11-15H2,2H3,(H,29,30,32);4-11,17H,1,12-16H2,2-3H3,(H,26,27,29);6-13,15,33H,1,14H2,2-5H3,(H,25,26,28);5-8,14-15,31H,1,9-13H2,2-4H3,(H,23,24,26);5*1-2H3.

What are the key properties of 6-[4-(dimethylamino)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;ethane;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(1-methylpiperidin-4-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?

6-[4-(dimethylamino)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;ethane;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(1-methylpiperidin-4-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;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 2503.08 g/mol, XLogP of 19.46, 33 rotatable bonds, 8 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(dimethylamino)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;ethane;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(1-methylpiperidin-4-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;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 163939590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).