6-[(2-bromophenyl)-fluoromethyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(3,3-difluoro-2-methylpropyl)-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(5-fluoro-2-methoxyphenyl)methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[(2-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C91H105BrF12N20O7 — CID 161329869

About 6-[(2-bromophenyl)-fluoromethyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(3,3-difluoro-2-methylpropyl)-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(5-fluoro-2-methoxyphenyl)methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[(2-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(2-bromophenyl)-fluoromethyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(3,3-difluoro-2-methylpropyl)-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(5-fluoro-2-methoxyphenyl)methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[(2-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 161329869) has the molecular formula C91H105BrF12N20O7 and a molecular weight of 1898.85 g/mol. Its IUPAC name is 6-[(2-bromophenyl)-fluoromethyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(3,3-difluoro-2-methylpropyl)-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(5-fluoro-2-methoxyphenyl)methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[(2-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(2-bromophenyl)-fluoromethyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(3,3-difluoro-2-methylpropyl)-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(5-fluoro-2-methoxyphenyl)methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[(2-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 161329869
• Molecular Formula: C91H105BrF12N20O7
• Molecular Weight: 1898.85 g/mol
• Exact Mass: 1896.75
• IUPAC Name: 6-[(2-bromophenyl)-fluoromethyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(3,3-difluoro-2-methylpropyl)-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(5-fluoro-2-methoxyphenyl)methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[(2-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: CC(Cc1nc2c(cnn2C2CCC(C)(F)CC2)c(=O)[nH]1)C(F)(F)F.CC(Cc1nc2c(cnn2C2CCC(C)(F)CC2)c(=O)[nH]1)C(F)F.CC1(F)CCC(n2ncc3c(=O)[nH]c(C(F)c4ccccc4Br)nc32)CC1.COc1ccc(F)cc1Cc1nc2c(cnn2C2CCC(C)(F)CC2)c(=O)[nH]1.COc1ccccc1Cc1nc2c(cnn2C2CCC(C)(F)CC2)c(=O)[nH]1
• InChI: InChI=1S/C20H22F2N4O2.C20H23FN4O2.C19H19BrF2N4O.C16H20F4N4O.C16H21F3N4O/c1-20(22)7-5-14(6-8-20)26-18-15(11-23-26)19(27)25-17(24-18)10-12-9-13(21)3-4-16(12)28-2;1-20(21)9-7-14(8-10-20)25-18-15(12-22-25)19(26)24-17(23-18)11-13-5-3-4-6-16(13)27-2;1-19(22)8-6-11(7-9-19)26-17-13(10-23-26)18(27)25-16(24-17)15(21)12-4-2-3-5-14(12)20;1-9(16(18,19)20)7-12-22-13-11(14(25)23-12)8-21-24(13)10-3-5-15(2,17)6-4-10;1-9(13(17)18)7-12-21-14-11(15(24)22-12)8-20-23(14)10-3-5-16(2,19)6-4-10/h3-4,9,11,14H,5-8,10H2,1-2H3,(H,24,25,27);3-6,12,14H,7-11H2,1-2H3,(H,23,24,26);2-5,10-11,15H,6-9H2,1H3,(H,24,25,27);8-10H,3-7H2,1-2H3,(H,22,23,25);8-10,13H,3-7H2,1-2H3,(H,21,22,24)
• InChIKey: VLGTZGNIXGNJIP-UHFFFAOYSA-N
• XLogP: 19.16
• TPSA: 336.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1898.85
LogP ≤ 5	19.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 6-[(2-bromophenyl)-fluoromethyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(3,3-difluoro-2-methylpropyl)-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(5-fluoro-2-methoxyphenyl)methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[(2-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 6-[(2-bromophenyl)-fluoromethyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(3,3-difluoro-2-methylpropyl)-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(5-fluoro-2-methoxyphenyl)methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[(2-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 161329869) is 6-[(2-bromophenyl)-fluoromethyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(3,3-difluoro-2-methylpropyl)-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(5-fluoro-2-methoxyphenyl)methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[(2-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(2-bromophenyl)-fluoromethyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(3,3-difluoro-2-methylpropyl)-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(5-fluoro-2-methoxyphenyl)methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[(2-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 6-[(2-bromophenyl)-fluoromethyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(3,3-difluoro-2-methylpropyl)-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(5-fluoro-2-methoxyphenyl)methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[(2-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(Cc1nc2c(cnn2C2CCC(C)(F)CC2)c(=O)[nH]1)C(F)(F)F.CC(Cc1nc2c(cnn2C2CCC(C)(F)CC2)c(=O)[nH]1)C(F)F.CC1(F)CCC(n2ncc3c(=O)[nH]c(C(F)c4ccccc4Br)nc32)CC1.COc1ccc(F)cc1Cc1nc2c(cnn2C2CCC(C)(F)CC2)c(=O)[nH]1.COc1ccccc1Cc1nc2c(cnn2C2CCC(C)(F)CC2)c(=O)[nH]1.

What is the InChIKey of 6-[(2-bromophenyl)-fluoromethyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(3,3-difluoro-2-methylpropyl)-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(5-fluoro-2-methoxyphenyl)methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[(2-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is VLGTZGNIXGNJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O2.C20H23FN4O2.C19H19BrF2N4O.C16H20F4N4O.C16H21F3N4O/c1-20(22)7-5-14(6-8-20)26-18-15(11-23-26)19(27)25-17(24-18)10-12-9-13(21)3-4-16(12)28-2;1-20(21)9-7-14(8-10-20)25-18-15(12-22-25)19(26)24-17(23-18)11-13-5-3-4-6-16(13)27-2;1-19(22)8-6-11(7-9-19)26-17-13(10-23-26)18(27)25-16(24-17)15(21)12-4-2-3-5-14(12)20;1-9(16(18,19)20)7-12-22-13-11(14(25)23-12)8-21-24(13)10-3-5-15(2,17)6-4-10;1-9(13(17)18)7-12-21-14-11(15(24)22-12)8-20-23(14)10-3-5-16(2,19)6-4-10/h3-4,9,11,14H,5-8,10H2,1-2H3,(H,24,25,27);3-6,12,14H,7-11H2,1-2H3,(H,23,24,26);2-5,10-11,15H,6-9H2,1H3,(H,24,25,27);8-10H,3-7H2,1-2H3,(H,22,23,25);8-10,13H,3-7H2,1-2H3,(H,21,22,24).

What are the key properties of 6-[(2-bromophenyl)-fluoromethyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(3,3-difluoro-2-methylpropyl)-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(5-fluoro-2-methoxyphenyl)methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[(2-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

6-[(2-bromophenyl)-fluoromethyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(3,3-difluoro-2-methylpropyl)-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(5-fluoro-2-methoxyphenyl)methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[(2-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 1898.85 g/mol, XLogP of 19.16, 18 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-bromophenyl)-fluoromethyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(3,3-difluoro-2-methylpropyl)-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(5-fluoro-2-methoxyphenyl)methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[(2-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 161329869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).