6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2,3-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;6-(2-methylpropyl)-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one

C106H109ClF8N18O13 — CID 161296388

About 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2,3-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;6-(2-methylpropyl)-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one

6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2,3-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;6-(2-methylpropyl)-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one (PubChem CID 161296388) has the molecular formula C106H109ClF8N18O13 and a molecular weight of 2030.59 g/mol. Its IUPAC name is 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2,3-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;6-(2-methylpropyl)-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one.

Molecular Properties

• Compound Name: 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2,3-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;6-(2-methylpropyl)-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one
• PubChem CID: 161296388
• Molecular Formula: C106H109ClF8N18O13
• Molecular Weight: 2030.59 g/mol
• Exact Mass: 2028.80
• IUPAC Name: 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2,3-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;6-(2-methylpropyl)-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one
• SMILES: CC(C)CC1=Nc2c(ccn2C2CCOCC2)C(=O)C1.O=C1CC(Cc2cccc(F)c2)=Nc2c1ccn2C1CCOCC1.O=C1CC(Cc2ccccc2OC(F)(F)F)=Nc2c1ccn2C1CCOCC1.O=c1[nH]c(Cc2ccc(F)c(Cl)c2)nc2c1cnn2C1CCOCC1.O=c1[nH]c(Cc2cccc(F)c2F)nc2c1cnn2C1CCOCC1.O=c1[nH]c(Cc2ccccc2F)nc2c1cnn2C1CCOCC1
• InChI: InChI=1S/C20H19F3N2O3.C19H19FN2O2.C17H16ClFN4O2.C17H16F2N4O2.C17H17FN4O2.C16H22N2O2/c21-20(22,23)28-18-4-2-1-3-13(18)11-14-12-17(26)16-5-8-25(19(16)24-14)15-6-9-27-10-7-15;20-14-3-1-2-13(10-14)11-15-12-18(23)17-4-7-22(19(17)21-15)16-5-8-24-9-6-16;18-13-7-10(1-2-14(13)19)8-15-21-16-12(17(24)22-15)9-20-23(16)11-3-5-25-6-4-11;18-13-3-1-2-10(15(13)19)8-14-21-16-12(17(24)22-14)9-20-23(16)11-4-6-25-7-5-11;18-14-4-2-1-3-11(14)9-15-20-16-13(17(23)21-15)10-19-22(16)12-5-7-24-8-6-12;1-11(2)9-12-10-15(19)14-3-6-18(16(14)17-12)13-4-7-20-8-5-13/h1-5,8,15H,6-7,9-12H2;1-4,7,10,16H,5-6,8-9,11-12H2;1-2,7,9,11H,3-6,8H2,(H,21,22,24);1-3,9,11H,4-8H2,(H,21,22,24);1-4,10,12H,5-9H2,(H,20,21,23);3,6,11,13H,4-5,7-10H2,1-2H3
• InChIKey: VHAJDMQNHJLBIT-UHFFFAOYSA-N
• XLogP: 19.46
• TPSA: 358.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2030.59
LogP ≤ 5	19.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2,3-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;6-(2-methylpropyl)-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one?

The IUPAC name of 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2,3-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;6-(2-methylpropyl)-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one (CID 161296388) is 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2,3-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;6-(2-methylpropyl)-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one.

What is the SMILES notation for 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2,3-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;6-(2-methylpropyl)-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one?

The canonical SMILES for 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2,3-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;6-(2-methylpropyl)-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one is CC(C)CC1=Nc2c(ccn2C2CCOCC2)C(=O)C1.O=C1CC(Cc2cccc(F)c2)=Nc2c1ccn2C1CCOCC1.O=C1CC(Cc2ccccc2OC(F)(F)F)=Nc2c1ccn2C1CCOCC1.O=c1[nH]c(Cc2ccc(F)c(Cl)c2)nc2c1cnn2C1CCOCC1.O=c1[nH]c(Cc2cccc(F)c2F)nc2c1cnn2C1CCOCC1.O=c1[nH]c(Cc2ccccc2F)nc2c1cnn2C1CCOCC1.

What is the InChIKey of 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2,3-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;6-(2-methylpropyl)-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one?

The InChIKey is VHAJDMQNHJLBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3.C19H19FN2O2.C17H16ClFN4O2.C17H16F2N4O2.C17H17FN4O2.C16H22N2O2/c21-20(22,23)28-18-4-2-1-3-13(18)11-14-12-17(26)16-5-8-25(19(16)24-14)15-6-9-27-10-7-15;20-14-3-1-2-13(10-14)11-15-12-18(23)17-4-7-22(19(17)21-15)16-5-8-24-9-6-16;18-13-7-10(1-2-14(13)19)8-15-21-16-12(17(24)22-15)9-20-23(16)11-3-5-25-6-4-11;18-13-3-1-2-10(15(13)19)8-14-21-16-12(17(24)22-14)9-20-23(16)11-4-6-25-7-5-11;18-14-4-2-1-3-11(14)9-15-20-16-13(17(23)21-15)10-19-22(16)12-5-7-24-8-6-12;1-11(2)9-12-10-15(19)14-3-6-18(16(14)17-12)13-4-7-20-8-5-13/h1-5,8,15H,6-7,9-12H2;1-4,7,10,16H,5-6,8-9,11-12H2;1-2,7,9,11H,3-6,8H2,(H,21,22,24);1-3,9,11H,4-8H2,(H,21,22,24);1-4,10,12H,5-9H2,(H,20,21,23);3,6,11,13H,4-5,7-10H2,1-2H3.

What are the key properties of 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2,3-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;6-(2-methylpropyl)-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one?

6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2,3-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;6-(2-methylpropyl)-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one has a molecular weight of 2030.59 g/mol, XLogP of 19.46, 19 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2,3-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(3-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;6-(2-methylpropyl)-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one is sourced from PubChem (CID 161296388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).