6-[4-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-3-methoxyanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C32H39F2N9O3 — CID 166899262

About 6-[4-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-3-methoxyanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-[4-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-3-methoxyanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 166899262) has the molecular formula C32H39F2N9O3 and a molecular weight of 635.72 g/mol. Its IUPAC name is 6-[4-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-3-methoxyanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[4-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-3-methoxyanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 166899262
• Molecular Formula: C32H39F2N9O3
• Molecular Weight: 635.72 g/mol
• Exact Mass: 635.31
• IUPAC Name: 6-[4-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-3-methoxyanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC(N5CCC(F)(F)CC5)CC4)c(OC)c3)nc2n1-c1ccc(=O)n(C(C)C)n1
• InChI: InChI=1S/C32H39F2N9O3/c1-5-14-41-30(45)24-20-35-31(37-29(24)43(41)27-8-9-28(44)42(38-27)21(2)3)36-22-6-7-25(26(19-22)46-4)40-15-10-23(11-16-40)39-17-12-32(33,34)13-18-39/h5-9,19-21,23H,1,10-18H2,2-4H3,(H,35,36,37)
• InChIKey: NALCQIZITXGTPX-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 115.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.72
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-3-methoxyanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[4-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-3-methoxyanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 166899262) is 6-[4-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-3-methoxyanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-[4-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-3-methoxyanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[4-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-3-methoxyanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC(N5CCC(F)(F)CC5)CC4)c(OC)c3)nc2n1-c1ccc(=O)n(C(C)C)n1.

What is the InChIKey of 6-[4-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-3-methoxyanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is NALCQIZITXGTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F2N9O3/c1-5-14-41-30(45)24-20-35-31(37-29(24)43(41)27-8-9-28(44)42(38-27)21(2)3)36-22-6-7-25(26(19-22)46-4)40-15-10-23(11-16-40)39-17-12-32(33,34)13-18-39/h5-9,19-21,23H,1,10-18H2,2-4H3,(H,35,36,37).

What are the key properties of 6-[4-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-3-methoxyanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

6-[4-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-3-methoxyanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 635.72 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-3-methoxyanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 166899262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).