6-[(3-chloro-4-fluorophenyl)methyl]-1-cyclohexyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-(cyclohexylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-[(4-fluorophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(cyclopentylmethyl)-1-(2,2-dimethyloxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C89H108ClF2N21O6 — CID 159568509

About 6-[(3-chloro-4-fluorophenyl)methyl]-1-cyclohexyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-(cyclohexylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-[(4-fluorophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(cyclopentylmethyl)-1-(2,2-dimethyloxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(3-chloro-4-fluorophenyl)methyl]-1-cyclohexyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-(cyclohexylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-[(4-fluorophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(cyclopentylmethyl)-1-(2,2-dimethyloxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 159568509) has the molecular formula C89H108ClF2N21O6 and a molecular weight of 1641.43 g/mol. Its IUPAC name is 6-[(3-chloro-4-fluorophenyl)methyl]-1-cyclohexyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-(cyclohexylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-[(4-fluorophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(cyclopentylmethyl)-1-(2,2-dimethyloxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(3-chloro-4-fluorophenyl)methyl]-1-cyclohexyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-(cyclohexylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-[(4-fluorophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(cyclopentylmethyl)-1-(2,2-dimethyloxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 159568509
• Molecular Formula: C89H108ClF2N21O6
• Molecular Weight: 1641.43 g/mol
• Exact Mass: 1639.84
• IUPAC Name: 6-[(3-chloro-4-fluorophenyl)methyl]-1-cyclohexyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-(cyclohexylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-[(4-fluorophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(cyclopentylmethyl)-1-(2,2-dimethyloxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: CC1(C)CC(n2ncc3c(=O)[nH]c(CC4CCCC4)nc32)CCO1.O=c1[nH]c(CC2CCCCC2)nc2c1cnn2C1CCCCC1.O=c1[nH]c(Cc2ccc(F)c(Cl)c2)nc2c1cnn2C1CCCCC1.O=c1[nH]c(Cc2ccc(F)cc2)nc2c1cnn2C1CCCCC1.O=c1[nH]c(Cc2ccccn2)nc2c1cnn2C1CCCCC1
• InChI: InChI=1S/C18H18ClFN4O.C18H19FN4O.C18H26N4O2.C18H26N4O.C17H19N5O/c19-14-8-11(6-7-15(14)20)9-16-22-17-13(18(25)23-16)10-21-24(17)12-4-2-1-3-5-12;19-13-8-6-12(7-9-13)10-16-21-17-15(18(24)22-16)11-20-23(17)14-4-2-1-3-5-14;1-18(2)10-13(7-8-24-18)22-16-14(11-19-22)17(23)21-15(20-16)9-12-5-3-4-6-12;23-18-15-12-19-22(14-9-5-2-6-10-14)17(15)20-16(21-18)11-13-7-3-1-4-8-13;23-17-14-11-19-22(13-7-2-1-3-8-13)16(14)20-15(21-17)10-12-6-4-5-9-18-12/h6-8,10,12H,1-5,9H2,(H,22,23,25);6-9,11,14H,1-5,10H2,(H,21,22,24);11-13H,3-10H2,1-2H3,(H,20,21,23);12-14H,1-11H2,(H,20,21,23);4-6,9,11,13H,1-3,7-8,10H2,(H,20,21,23)
• InChIKey: MHMZAQVHPOEVDD-UHFFFAOYSA-N
• XLogP: 16.70
• TPSA: 339.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1641.43
LogP ≤ 5	16.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-4-fluorophenyl)methyl]-1-cyclohexyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-(cyclohexylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-[(4-fluorophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(cyclopentylmethyl)-1-(2,2-dimethyloxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 6-[(3-chloro-4-fluorophenyl)methyl]-1-cyclohexyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-(cyclohexylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-[(4-fluorophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(cyclopentylmethyl)-1-(2,2-dimethyloxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 159568509) is 6-[(3-chloro-4-fluorophenyl)methyl]-1-cyclohexyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-(cyclohexylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-[(4-fluorophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(cyclopentylmethyl)-1-(2,2-dimethyloxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(3-chloro-4-fluorophenyl)methyl]-1-cyclohexyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-(cyclohexylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-[(4-fluorophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(cyclopentylmethyl)-1-(2,2-dimethyloxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 6-[(3-chloro-4-fluorophenyl)methyl]-1-cyclohexyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-(cyclohexylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-[(4-fluorophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(cyclopentylmethyl)-1-(2,2-dimethyloxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC1(C)CC(n2ncc3c(=O)[nH]c(CC4CCCC4)nc32)CCO1.O=c1[nH]c(CC2CCCCC2)nc2c1cnn2C1CCCCC1.O=c1[nH]c(Cc2ccc(F)c(Cl)c2)nc2c1cnn2C1CCCCC1.O=c1[nH]c(Cc2ccc(F)cc2)nc2c1cnn2C1CCCCC1.O=c1[nH]c(Cc2ccccn2)nc2c1cnn2C1CCCCC1.

What is the InChIKey of 6-[(3-chloro-4-fluorophenyl)methyl]-1-cyclohexyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-(cyclohexylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-[(4-fluorophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(cyclopentylmethyl)-1-(2,2-dimethyloxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is MHMZAQVHPOEVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4O.C18H19FN4O.C18H26N4O2.C18H26N4O.C17H19N5O/c19-14-8-11(6-7-15(14)20)9-16-22-17-13(18(25)23-16)10-21-24(17)12-4-2-1-3-5-12;19-13-8-6-12(7-9-13)10-16-21-17-15(18(24)22-16)11-20-23(17)14-4-2-1-3-5-14;1-18(2)10-13(7-8-24-18)22-16-14(11-19-22)17(23)21-15(20-16)9-12-5-3-4-6-12;23-18-15-12-19-22(14-9-5-2-6-10-14)17(15)20-16(21-18)11-13-7-3-1-4-8-13;23-17-14-11-19-22(13-7-2-1-3-8-13)16(14)20-15(21-17)10-12-6-4-5-9-18-12/h6-8,10,12H,1-5,9H2,(H,22,23,25);6-9,11,14H,1-5,10H2,(H,21,22,24);11-13H,3-10H2,1-2H3,(H,20,21,23);12-14H,1-11H2,(H,20,21,23);4-6,9,11,13H,1-3,7-8,10H2,(H,20,21,23).

What are the key properties of 6-[(3-chloro-4-fluorophenyl)methyl]-1-cyclohexyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-(cyclohexylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-[(4-fluorophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(cyclopentylmethyl)-1-(2,2-dimethyloxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

6-[(3-chloro-4-fluorophenyl)methyl]-1-cyclohexyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-(cyclohexylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-[(4-fluorophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(cyclopentylmethyl)-1-(2,2-dimethyloxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 1641.43 g/mol, XLogP of 16.70, 15 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-chloro-4-fluorophenyl)methyl]-1-cyclohexyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-(cyclohexylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-[(4-fluorophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(cyclopentylmethyl)-1-(2,2-dimethyloxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 159568509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).