1-[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]-5-[[4-hydroxy-1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

C31H38F2N6O3 — CID 121456878

About 1-[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]-5-[[4-hydroxy-1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

1-[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]-5-[[4-hydroxy-1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121456878) has the molecular formula C31H38F2N6O3 and a molecular weight of 580.68 g/mol. Its IUPAC name is 1-[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]-5-[[4-hydroxy-1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 1-[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]-5-[[4-hydroxy-1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 121456878
• Molecular Formula: C31H38F2N6O3
• Molecular Weight: 580.68 g/mol
• Exact Mass: 580.30
• IUPAC Name: 1-[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]-5-[[4-hydroxy-1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: CC1(C(=O)N2CCC(O)(Cn3cnc4c(cnn4-c4ccc(N5CCC6(CC5)CC(F)(F)C6)cc4)c3=O)CC2)CCC1
• InChI: InChI=1S/C31H38F2N6O3/c1-28(7-2-8-28)27(41)37-15-11-30(42,12-16-37)20-38-21-34-25-24(26(38)40)17-35-39(25)23-5-3-22(4-6-23)36-13-9-29(10-14-36)18-31(32,33)19-29/h3-6,17,21,42H,2,7-16,18-20H2,1H3
• InChIKey: QVXDQLFEHZUUTP-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 96.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.68
LogP ≤ 5	4.14
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 1-[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]-5-[[4-hydroxy-1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 1-[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]-5-[[4-hydroxy-1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 121456878) is 1-[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]-5-[[4-hydroxy-1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 1-[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]-5-[[4-hydroxy-1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 1-[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]-5-[[4-hydroxy-1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is CC1(C(=O)N2CCC(O)(Cn3cnc4c(cnn4-c4ccc(N5CCC6(CC5)CC(F)(F)C6)cc4)c3=O)CC2)CCC1.

What is the InChIKey of 1-[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]-5-[[4-hydroxy-1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is QVXDQLFEHZUUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2N6O3/c1-28(7-2-8-28)27(41)37-15-11-30(42,12-16-37)20-38-21-34-25-24(26(38)40)17-35-39(25)23-5-3-22(4-6-23)36-13-9-29(10-14-36)18-31(32,33)19-29/h3-6,17,21,42H,2,7-16,18-20H2,1H3.

What are the key properties of 1-[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]-5-[[4-hydroxy-1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?

1-[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]-5-[[4-hydroxy-1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 580.68 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]-5-[[4-hydroxy-1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121456878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).