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

C30H27FN6O4 — CID 121435893

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

5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121435893) has the molecular formula C30H27FN6O4 and a molecular weight of 554.58 g/mol. Its IUPAC name is 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 121435893
• Molecular Formula: C30H27FN6O4
• Molecular Weight: 554.58 g/mol
• Exact Mass: 554.21
• IUPAC Name: 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: O=C(c1ccc(F)cc1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(OCc4ccccn4)cc3)c2=O)CC1
• InChI: InChI=1S/C30H27FN6O4/c31-22-6-4-21(5-7-22)28(38)35-15-12-30(40,13-16-35)19-36-20-33-27-26(29(36)39)17-34-37(27)24-8-10-25(11-9-24)41-18-23-3-1-2-14-32-23/h1-11,14,17,20,40H,12-13,15-16,18-19H2
• InChIKey: IHJPTQUIPQEWST-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 115.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.58
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 121435893) is 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(pyridin-2-ylmethoxy)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-(pyridin-2-ylmethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one is O=C(c1ccc(F)cc1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(OCc4ccccn4)cc3)c2=O)CC1.

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

The InChIKey is IHJPTQUIPQEWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O4/c31-22-6-4-21(5-7-22)28(38)35-15-12-30(40,13-16-35)19-36-20-33-27-26(29(36)39)17-34-37(27)24-8-10-25(11-9-24)41-18-23-3-1-2-14-32-23/h1-11,14,17,20,40H,12-13,15-16,18-19H2.

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

5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 554.58 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121435893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).