1-(6-tert-butyl-2-pyridinyl)-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-tert-butyl-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

C82H101F3N24O3 — CID 167578162

About 1-(6-tert-butyl-2-pyridinyl)-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-tert-butyl-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

1-(6-tert-butyl-2-pyridinyl)-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-tert-butyl-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 167578162) has the molecular formula C82H101F3N24O3 and a molecular weight of 1527.87 g/mol. Its IUPAC name is 1-(6-tert-butyl-2-pyridinyl)-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-tert-butyl-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-(6-tert-butyl-2-pyridinyl)-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-tert-butyl-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 167578162
• Molecular Formula: C82H101F3N24O3
• Molecular Weight: 1527.87 g/mol
• Exact Mass: 1526.84
• IUPAC Name: 1-(6-tert-butyl-2-pyridinyl)-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-tert-butyl-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CC(C)n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc2n1-c1cccc(C(C)(C)C)n1.CC(C)n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)C)n1.CC(C)n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(F)F)n1
• InChI: InChI=1S/C28H35FN8O.C28H36N8O.C26H30F2N8O/c1-18(2)36-26(38)20-17-30-27(33-25(20)37(36)24-9-7-8-23(32-24)28(3,4)5)31-19-10-11-22(21(29)16-19)35-14-12-34(6)13-15-35;1-19(2)35-26(37)22-18-29-27(30-20-10-12-21(13-11-20)34-16-14-33(6)15-17-34)32-25(22)36(35)24-9-7-8-23(31-24)28(3,4)5;1-17(2)35-24(37)20-16-29-25(30-18-8-10-19(11-9-18)34-14-12-33(4)13-15-34)32-23(20)36(35)22-7-5-6-21(31-22)26(3,27)28/h7-11,16-18H,12-15H2,1-6H3,(H,30,31,33);7-13,18-19H,14-17H2,1-6H3,(H,29,30,32);5-11,16-17H,12-15H2,1-4H3,(H,29,30,32)
• InChIKey: GUUGAWMKOJLKNW-UHFFFAOYSA-N
• XLogP: 13.01
• TPSA: 252.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1527.87
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(6-tert-butyl-2-pyridinyl)-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-tert-butyl-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-(6-tert-butyl-2-pyridinyl)-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-tert-butyl-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (CID 167578162) is 1-(6-tert-butyl-2-pyridinyl)-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-tert-butyl-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-(6-tert-butyl-2-pyridinyl)-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-tert-butyl-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-(6-tert-butyl-2-pyridinyl)-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-tert-butyl-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is CC(C)n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc2n1-c1cccc(C(C)(C)C)n1.CC(C)n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)C)n1.CC(C)n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(F)F)n1.

What is the InChIKey of 1-(6-tert-butyl-2-pyridinyl)-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-tert-butyl-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is GUUGAWMKOJLKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN8O.C28H36N8O.C26H30F2N8O/c1-18(2)36-26(38)20-17-30-27(33-25(20)37(36)24-9-7-8-23(32-24)28(3,4)5)31-19-10-11-22(21(29)16-19)35-14-12-34(6)13-15-35;1-19(2)35-26(37)22-18-29-27(30-20-10-12-21(13-11-20)34-16-14-33(6)15-17-34)32-25(22)36(35)24-9-7-8-23(31-24)28(3,4)5;1-17(2)35-24(37)20-16-29-25(30-18-8-10-19(11-9-18)34-14-12-33(4)13-15-34)32-23(20)36(35)22-7-5-6-21(31-22)26(3,27)28/h7-11,16-18H,12-15H2,1-6H3,(H,30,31,33);7-13,18-19H,14-17H2,1-6H3,(H,29,30,32);5-11,16-17H,12-15H2,1-4H3,(H,29,30,32).

What are the key properties of 1-(6-tert-butyl-2-pyridinyl)-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-tert-butyl-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

1-(6-tert-butyl-2-pyridinyl)-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-tert-butyl-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 1527.87 g/mol, XLogP of 13.01, 16 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-tert-butyl-2-pyridinyl)-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-(6-tert-butyl-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 167578162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).