2-(2,2-difluoroethyl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-3-one

C29H33F2N7O — CID 146860122

About 2-(2,2-difluoroethyl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-3-one

2-(2,2-difluoroethyl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 146860122) has the molecular formula C29H33F2N7O and a molecular weight of 533.63 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 2-(2,2-difluoroethyl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 146860122
• Molecular Formula: C29H33F2N7O
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.27
• IUPAC Name: 2-(2,2-difluoroethyl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CN1CCC2(CC1)CCN(c1ccc(Nc3ncc4c(=O)n(CC(F)F)n(-c5ccccc5)c4n3)cc1)CC2
• InChI: InChI=1S/C29H33F2N7O/c1-35-15-11-29(12-16-35)13-17-36(18-14-29)22-9-7-21(8-10-22)33-28-32-19-24-26(34-28)38(23-5-3-2-4-6-23)37(27(24)39)20-25(30)31/h2-10,19,25H,11-18,20H2,1H3,(H,32,33,34)
• InChIKey: SKJYTZREXQGKEY-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 71.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 2-(2,2-difluoroethyl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-3-one (CID 146860122) is 2-(2,2-difluoroethyl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 2-(2,2-difluoroethyl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 2-(2,2-difluoroethyl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-3-one is CN1CCC2(CC1)CCN(c1ccc(Nc3ncc4c(=O)n(CC(F)F)n(-c5ccccc5)c4n3)cc1)CC2.

What is the InChIKey of 2-(2,2-difluoroethyl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is SKJYTZREXQGKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N7O/c1-35-15-11-29(12-16-35)13-17-36(18-14-29)22-9-7-21(8-10-22)33-28-32-19-24-26(34-28)38(23-5-3-2-4-6-23)37(27(24)39)20-25(30)31/h2-10,19,25H,11-18,20H2,1H3,(H,32,33,34).

What are the key properties of 2-(2,2-difluoroethyl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-3-one?

2-(2,2-difluoroethyl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 533.63 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-difluoroethyl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 146860122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).