5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one

C28H29FN6O4 — CID 121435811

About 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one

5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121435811) has the molecular formula C28H29FN6O4 and a molecular weight of 532.58 g/mol. Its IUPAC name is 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 121435811
• Molecular Formula: C28H29FN6O4
• Molecular Weight: 532.58 g/mol
• Exact Mass: 532.22
• IUPAC Name: 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: O=C(c1ccc(F)cc1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(N4CC[C@H](O)C4)cc3)c2=O)CC1
• InChI: InChI=1S/C28H29FN6O4/c29-20-3-1-19(2-4-20)26(37)32-13-10-28(39,11-14-32)17-34-18-30-25-24(27(34)38)15-31-35(25)22-7-5-21(6-8-22)33-12-9-23(36)16-33/h1-8,15,18,23,36,39H,9-14,16-17H2/t23-/m0/s1
• InChIKey: YLQIARCLHRBXPL-QHCPKHFHSA-N
• XLogP: 1.96
• TPSA: 116.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 121435811) is 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[(3S)-3-hydroxypyrrolidin-1-yl]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-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one is O=C(c1ccc(F)cc1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(N4CC[C@H](O)C4)cc3)c2=O)CC1.

What is the InChIKey of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is YLQIARCLHRBXPL-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H29FN6O4/c29-20-3-1-19(2-4-20)26(37)32-13-10-28(39,11-14-32)17-34-18-30-25-24(27(34)38)15-31-35(25)22-7-5-21(6-8-22)33-12-9-23(36)16-33/h1-8,15,18,23,36,39H,9-14,16-17H2/t23-/m0/s1.

What are the key properties of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one?

5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 532.58 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 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-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121435811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).