6-benzyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(cyclobutylmethyl)-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(4,4-difluorocyclohexyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(oxan-4-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(oxolan-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C99H120Cl2F2N22O14 — CID 159166389

About 6-benzyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(cyclobutylmethyl)-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(4,4-difluorocyclohexyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(oxan-4-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(oxolan-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-benzyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(cyclobutylmethyl)-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(4,4-difluorocyclohexyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(oxan-4-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(oxolan-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 159166389) has the molecular formula C99H120Cl2F2N22O14 and a molecular weight of 1951.09 g/mol. Its IUPAC name is 6-benzyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(cyclobutylmethyl)-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(4,4-difluorocyclohexyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(oxan-4-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(oxolan-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-benzyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(cyclobutylmethyl)-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(4,4-difluorocyclohexyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(oxan-4-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(oxolan-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 159166389
• Molecular Formula: C99H120Cl2F2N22O14
• Molecular Weight: 1951.09 g/mol
• Exact Mass: 1948.87
• IUPAC Name: 6-benzyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(cyclobutylmethyl)-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(4,4-difluorocyclohexyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(oxan-4-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(oxolan-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: O=C1CC(CC2CCC2)=Nc2c1ccn2C1CCOCC1.O=c1[nH]c(CC2CCC(F)(F)CC2)nc2c1cnn2C1CCOCC1.O=c1[nH]c(CC2CCCO2)nc2c1cnn2C1CCOCC1.O=c1[nH]c(CC2CCOCC2)nc2c1cnn2C1CCOCC1.O=c1[nH]c(Cc2cc(Cl)cc(Cl)c2)nc2c1cnn2C1CCOCC1.O=c1[nH]c(Cc2ccccc2)nc2c1cnn2C1CCOCC1
• InChI: InChI=1S/C17H16Cl2N4O2.C17H22F2N4O2.C17H18N4O2.C17H22N2O2.C16H22N4O3.C15H20N4O3/c18-11-5-10(6-12(19)8-11)7-15-21-16-14(17(24)22-15)9-20-23(16)13-1-3-25-4-2-13;18-17(19)5-1-11(2-6-17)9-14-21-15-13(16(24)22-14)10-20-23(15)12-3-7-25-8-4-12;22-17-14-11-18-21(13-6-8-23-9-7-13)16(14)19-15(20-17)10-12-4-2-1-3-5-12;20-16-11-13(10-12-2-1-3-12)18-17-15(16)4-7-19(17)14-5-8-21-9-6-14;21-16-13-10-17-20(12-3-7-23-8-4-12)15(13)18-14(19-16)9-11-1-5-22-6-2-11;20-15-12-9-16-19(10-3-6-21-7-4-10)14(12)17-13(18-15)8-11-2-1-5-22-11/h5-6,8-9,13H,1-4,7H2,(H,21,22,24);10-12H,1-9H2,(H,21,22,24);1-5,11,13H,6-10H2,(H,19,20,22);4,7,12,14H,1-3,5-6,8-11H2;10-12H,1-9H2,(H,18,19,21);9-11H,1-8H2,(H,17,18,20)
• InChIKey: KLCWGKNJMDSCOB-UHFFFAOYSA-N
• XLogP: 14.59
• TPSA: 426.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 18
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1951.09
LogP ≤ 5	14.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(cyclobutylmethyl)-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(4,4-difluorocyclohexyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(oxan-4-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(oxolan-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 6-benzyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(cyclobutylmethyl)-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(4,4-difluorocyclohexyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(oxan-4-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(oxolan-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 159166389) is 6-benzyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(cyclobutylmethyl)-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(4,4-difluorocyclohexyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(oxan-4-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(oxolan-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 6-benzyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(cyclobutylmethyl)-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(4,4-difluorocyclohexyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(oxan-4-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(oxolan-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 6-benzyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(cyclobutylmethyl)-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(4,4-difluorocyclohexyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(oxan-4-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(oxolan-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=C1CC(CC2CCC2)=Nc2c1ccn2C1CCOCC1.O=c1[nH]c(CC2CCC(F)(F)CC2)nc2c1cnn2C1CCOCC1.O=c1[nH]c(CC2CCCO2)nc2c1cnn2C1CCOCC1.O=c1[nH]c(CC2CCOCC2)nc2c1cnn2C1CCOCC1.O=c1[nH]c(Cc2cc(Cl)cc(Cl)c2)nc2c1cnn2C1CCOCC1.O=c1[nH]c(Cc2ccccc2)nc2c1cnn2C1CCOCC1.

What is the InChIKey of 6-benzyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(cyclobutylmethyl)-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(4,4-difluorocyclohexyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(oxan-4-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(oxolan-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is KLCWGKNJMDSCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O2.C17H22F2N4O2.C17H18N4O2.C17H22N2O2.C16H22N4O3.C15H20N4O3/c18-11-5-10(6-12(19)8-11)7-15-21-16-14(17(24)22-15)9-20-23(16)13-1-3-25-4-2-13;18-17(19)5-1-11(2-6-17)9-14-21-15-13(16(24)22-14)10-20-23(15)12-3-7-25-8-4-12;22-17-14-11-18-21(13-6-8-23-9-7-13)16(14)19-15(20-17)10-12-4-2-1-3-5-12;20-16-11-13(10-12-2-1-3-12)18-17-15(16)4-7-19(17)14-5-8-21-9-6-14;21-16-13-10-17-20(12-3-7-23-8-4-12)15(13)18-14(19-16)9-11-1-5-22-6-2-11;20-15-12-9-16-19(10-3-6-21-7-4-10)14(12)17-13(18-15)8-11-2-1-5-22-11/h5-6,8-9,13H,1-4,7H2,(H,21,22,24);10-12H,1-9H2,(H,21,22,24);1-5,11,13H,6-10H2,(H,19,20,22);4,7,12,14H,1-3,5-6,8-11H2;10-12H,1-9H2,(H,18,19,21);9-11H,1-8H2,(H,17,18,20).

What are the key properties of 6-benzyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(cyclobutylmethyl)-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(4,4-difluorocyclohexyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(oxan-4-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(oxolan-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

6-benzyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(cyclobutylmethyl)-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(4,4-difluorocyclohexyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(oxan-4-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(oxolan-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 1951.09 g/mol, XLogP of 14.59, 18 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(cyclobutylmethyl)-1-(oxan-4-yl)-5H-pyrrolo[2,3-b]pyridin-4-one;6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(4,4-difluorocyclohexyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(oxan-4-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(oxolan-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 159166389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).