6-[(2-bromophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-cyclopentylethyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-ethyl-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C89H101BrClFN20O12 — CID 159038859

About 6-[(2-bromophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-cyclopentylethyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-ethyl-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(2-bromophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-cyclopentylethyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-ethyl-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 159038859) has the molecular formula C89H101BrClFN20O12 and a molecular weight of 1777.27 g/mol. Its IUPAC name is 6-[(2-bromophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-cyclopentylethyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-ethyl-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(2-bromophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-cyclopentylethyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-ethyl-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 159038859
• Molecular Formula: C89H101BrClFN20O12
• Molecular Weight: 1777.27 g/mol
• Exact Mass: 1774.68
• IUPAC Name: 6-[(2-bromophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-cyclopentylethyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-ethyl-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: CCc1cc(OC)ccc1Cc1nc2c(cnn2C2CCOCC2)c(=O)[nH]1.COc1ccc(Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)cc1.O=c1[nH]c(CCC2CCCC2)nc2c1cnn2C1CCOCC1.O=c1[nH]c(Cc2ccc(F)cc2Cl)nc2c1cnn2C1CCOCC1.O=c1[nH]c(Cc2ccccc2Br)nc2c1cnn2C1CCOCC1
• InChI: InChI=1S/C20H24N4O3.C18H20N4O3.C17H17BrN4O2.C17H16ClFN4O2.C17H24N4O2/c1-3-13-10-16(26-2)5-4-14(13)11-18-22-19-17(20(25)23-18)12-21-24(19)15-6-8-27-9-7-15;1-24-14-4-2-12(3-5-14)10-16-20-17-15(18(23)21-16)11-19-22(17)13-6-8-25-9-7-13;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;18-14-8-11(19)2-1-10(14)7-15-21-16-13(17(24)22-15)9-20-23(16)12-3-5-25-6-4-12;22-17-14-11-18-21(13-7-9-23-10-8-13)16(14)19-15(20-17)6-5-12-3-1-2-4-12/h4-5,10,12,15H,3,6-9,11H2,1-2H3,(H,22,23,25);2-5,11,13H,6-10H2,1H3,(H,20,21,23);1-4,10,12H,5-9H2,(H,20,21,23);1-2,8-9,12H,3-7H2,(H,21,22,24);11-13H,1-10H2,(H,19,20,22)
• InChIKey: JVUHHSIVEXNKBQ-UHFFFAOYSA-N
• XLogP: 12.98
• TPSA: 382.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1777.27
LogP ≤ 5	12.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 6-[(2-bromophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-cyclopentylethyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-ethyl-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 6-[(2-bromophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-cyclopentylethyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-ethyl-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 159038859) is 6-[(2-bromophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-cyclopentylethyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-ethyl-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(2-bromophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-cyclopentylethyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-ethyl-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 6-[(2-bromophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-cyclopentylethyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-ethyl-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCc1cc(OC)ccc1Cc1nc2c(cnn2C2CCOCC2)c(=O)[nH]1.COc1ccc(Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)cc1.O=c1[nH]c(CCC2CCCC2)nc2c1cnn2C1CCOCC1.O=c1[nH]c(Cc2ccc(F)cc2Cl)nc2c1cnn2C1CCOCC1.O=c1[nH]c(Cc2ccccc2Br)nc2c1cnn2C1CCOCC1.

What is the InChIKey of 6-[(2-bromophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-cyclopentylethyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-ethyl-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is JVUHHSIVEXNKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3.C18H20N4O3.C17H17BrN4O2.C17H16ClFN4O2.C17H24N4O2/c1-3-13-10-16(26-2)5-4-14(13)11-18-22-19-17(20(25)23-18)12-21-24(19)15-6-8-27-9-7-15;1-24-14-4-2-12(3-5-14)10-16-20-17-15(18(23)21-16)11-19-22(17)13-6-8-25-9-7-13;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;18-14-8-11(19)2-1-10(14)7-15-21-16-13(17(24)22-15)9-20-23(16)12-3-5-25-6-4-12;22-17-14-11-18-21(13-7-9-23-10-8-13)16(14)19-15(20-17)6-5-12-3-1-2-4-12/h4-5,10,12,15H,3,6-9,11H2,1-2H3,(H,22,23,25);2-5,11,13H,6-10H2,1H3,(H,20,21,23);1-4,10,12H,5-9H2,(H,20,21,23);1-2,8-9,12H,3-7H2,(H,21,22,24);11-13H,1-10H2,(H,19,20,22).

What are the key properties of 6-[(2-bromophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-cyclopentylethyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-ethyl-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

6-[(2-bromophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-cyclopentylethyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-ethyl-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 1777.27 g/mol, XLogP of 12.98, 19 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-bromophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-cyclopentylethyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-ethyl-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 159038859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).