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

C26H30F2N8O — CID 139434580

About 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-(1,1-difluoroethyl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 139434580) has the molecular formula C26H30F2N8O and a molecular weight of 508.58 g/mol. Its IUPAC name is 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-(1,1-difluoroethyl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 139434580
• Molecular Formula: C26H30F2N8O
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.25
• IUPAC Name: 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)cc3)nc2n1-c1cccc(C(C)(F)F)n1
• InChI: InChI=1S/C26H30F2N8O/c1-17(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/h5-11,16-17H,12-15H2,1-4H3,(H,29,30,32)
• InChIKey: CJZNVESREBQQJH-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 84.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(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-(1,1-difluoroethyl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (CID 139434580) is 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-(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-(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)cc3)nc2n1-c1cccc(C(C)(F)F)n1.

What is the InChIKey of 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 CJZNVESREBQQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N8O/c1-17(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/h5-11,16-17H,12-15H2,1-4H3,(H,29,30,32).

What are the key properties of 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-(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 508.58 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 139434580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).