5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2-imidazol-1-ylethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one

C29H28FN7O4 — CID 121457103

About 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2-imidazol-1-ylethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one

5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2-imidazol-1-ylethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121457103) has the molecular formula C29H28FN7O4 and a molecular weight of 557.59 g/mol. Its IUPAC name is 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2-imidazol-1-ylethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2-imidazol-1-ylethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 121457103
• Molecular Formula: C29H28FN7O4
• Molecular Weight: 557.59 g/mol
• Exact Mass: 557.22
• IUPAC Name: 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2-imidazol-1-ylethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: O=C(c1ccc(F)cc1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(OCCn4ccnc4)cc3)c2=O)CC1
• InChI: InChI=1S/C29H28FN7O4/c30-22-3-1-21(2-4-22)27(38)35-12-9-29(40,10-13-35)18-36-20-32-26-25(28(36)39)17-33-37(26)23-5-7-24(8-6-23)41-16-15-34-14-11-31-19-34/h1-8,11,14,17,19-20,40H,9-10,12-13,15-16,18H2
• InChIKey: GXVYRFPLLIASNH-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 120.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.59
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2-imidazol-1-ylethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2-imidazol-1-ylethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 121457103) is 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2-imidazol-1-ylethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2-imidazol-1-ylethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2-imidazol-1-ylethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one is O=C(c1ccc(F)cc1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(OCCn4ccnc4)cc3)c2=O)CC1.

What is the InChIKey of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2-imidazol-1-ylethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is GXVYRFPLLIASNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O4/c30-22-3-1-21(2-4-22)27(38)35-12-9-29(40,10-13-35)18-36-20-32-26-25(28(36)39)17-33-37(26)23-5-7-24(8-6-23)41-16-15-34-14-11-31-19-34/h1-8,11,14,17,19-20,40H,9-10,12-13,15-16,18H2.

What are the key properties of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2-imidazol-1-ylethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?

5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2-imidazol-1-ylethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 557.59 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2-imidazol-1-ylethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121457103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).