1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(4-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

C31H31FN8O3 — CID 121436814

About 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(4-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(4-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121436814) has the molecular formula C31H31FN8O3 and a molecular weight of 582.64 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(4-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(4-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 121436814
• Molecular Formula: C31H31FN8O3
• Molecular Weight: 582.64 g/mol
• Exact Mass: 582.25
• IUPAC Name: 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(4-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: CN1CCCn2ncc(-c3ccc(C(=O)N4CCC(O)(Cn5cnc6c(cnn6-c6ccc(F)cc6)c5=O)CC4)cc3)c21
• InChI: InChI=1S/C31H31FN8O3/c1-36-13-2-14-39-28(36)25(17-34-39)21-3-5-22(6-4-21)29(41)37-15-11-31(43,12-16-37)19-38-20-33-27-26(30(38)42)18-35-40(27)24-9-7-23(32)8-10-24/h3-10,17-18,20,43H,2,11-16,19H2,1H3
• InChIKey: YSLNCEHBPWGYPJ-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 114.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.64
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(4-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(4-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 121436814) is 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(4-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(4-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(4-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is CN1CCCn2ncc(-c3ccc(C(=O)N4CCC(O)(Cn5cnc6c(cnn6-c6ccc(F)cc6)c5=O)CC4)cc3)c21.

What is the InChIKey of 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(4-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is YSLNCEHBPWGYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN8O3/c1-36-13-2-14-39-28(36)25(17-34-39)21-3-5-22(6-4-21)29(41)37-15-11-31(43,12-16-37)19-38-20-33-27-26(30(38)42)18-35-40(27)24-9-7-23(32)8-10-24/h3-10,17-18,20,43H,2,11-16,19H2,1H3.

What are the key properties of 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(4-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?

1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(4-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 582.64 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(4-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121436814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).