2-(cyclobutylmethyl)-7-(4,4-difluorocyclohexyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-(4,4-difluorocyclohexyl)-2-[(5,5-dimethyl-2-oxooxolan-3-yl)methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoro-2-methylpropyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[(4-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C89H107F14N17O8 — CID 157493174

About 2-(cyclobutylmethyl)-7-(4,4-difluorocyclohexyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-(4,4-difluorocyclohexyl)-2-[(5,5-dimethyl-2-oxooxolan-3-yl)methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoro-2-methylpropyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[(4-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

2-(cyclobutylmethyl)-7-(4,4-difluorocyclohexyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-(4,4-difluorocyclohexyl)-2-[(5,5-dimethyl-2-oxooxolan-3-yl)methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoro-2-methylpropyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[(4-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 157493174) has the molecular formula C89H107F14N17O8 and a molecular weight of 1808.92 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-7-(4,4-difluorocyclohexyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-(4,4-difluorocyclohexyl)-2-[(5,5-dimethyl-2-oxooxolan-3-yl)methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoro-2-methylpropyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[(4-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(cyclobutylmethyl)-7-(4,4-difluorocyclohexyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-(4,4-difluorocyclohexyl)-2-[(5,5-dimethyl-2-oxooxolan-3-yl)methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoro-2-methylpropyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[(4-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 157493174
• Molecular Formula: C89H107F14N17O8
• Molecular Weight: 1808.92 g/mol
• Exact Mass: 1807.83
• IUPAC Name: 2-(cyclobutylmethyl)-7-(4,4-difluorocyclohexyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-(4,4-difluorocyclohexyl)-2-[(5,5-dimethyl-2-oxooxolan-3-yl)methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoro-2-methylpropyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[(4-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: CC(Cc1nc2c(ccn2C2CCC(F)(F)CC2)c(=O)[nH]1)C(F)(F)F.CC1(C)CC(Cc2nc3c(ccn3C3CCC(F)(F)CC3)c(=O)[nH]2)C(=O)O1.CCC(Cc1nc2c(cnn2C2CCC(C)(F)CC2)c(=O)[nH]1)C(F)(F)F.COc1ccc(Cc2nc3c(cnn3C3CCC(C)(F)CC3)c(=O)[nH]2)cc1.O=c1[nH]c(CC2CCC2)nc2c1ccn2C1CCC(F)(F)CC1
• InChI: InChI=1S/C20H23FN4O2.C19H23F2N3O3.C17H22F4N4O.C17H21F2N3O.C16H18F5N3O/c1-20(21)9-7-14(8-10-20)25-18-16(12-22-25)19(26)24-17(23-18)11-13-3-5-15(27-2)6-4-13;1-18(2)10-11(17(26)27-18)9-14-22-15-13(16(25)23-14)5-8-24(15)12-3-6-19(20,21)7-4-12;1-3-10(17(19,20)21)8-13-23-14-12(15(26)24-13)9-22-25(14)11-4-6-16(2,18)7-5-11;18-17(19)7-4-12(5-8-17)22-9-6-13-15(22)20-14(21-16(13)23)10-11-2-1-3-11;1-9(16(19,20)21)8-12-22-13-11(14(25)23-12)4-7-24(13)10-2-5-15(17,18)6-3-10/h3-6,12,14H,7-11H2,1-2H3,(H,23,24,26);5,8,11-12H,3-4,6-7,9-10H2,1-2H3,(H,22,23,25);9-11H,3-8H2,1-2H3,(H,23,24,26);6,9,11-12H,1-5,7-8,10H2,(H,20,21,23);4,7,9-10H,2-3,5-6,8H2,1H3,(H,22,23,25)
• InChIKey: BXNCVBJUIDGGDV-UHFFFAOYSA-N
• XLogP: 19.05
• TPSA: 314.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1808.92
LogP ≤ 5	19.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-7-(4,4-difluorocyclohexyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-(4,4-difluorocyclohexyl)-2-[(5,5-dimethyl-2-oxooxolan-3-yl)methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoro-2-methylpropyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[(4-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 2-(cyclobutylmethyl)-7-(4,4-difluorocyclohexyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-(4,4-difluorocyclohexyl)-2-[(5,5-dimethyl-2-oxooxolan-3-yl)methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoro-2-methylpropyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[(4-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 157493174) is 2-(cyclobutylmethyl)-7-(4,4-difluorocyclohexyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-(4,4-difluorocyclohexyl)-2-[(5,5-dimethyl-2-oxooxolan-3-yl)methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoro-2-methylpropyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[(4-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 2-(cyclobutylmethyl)-7-(4,4-difluorocyclohexyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-(4,4-difluorocyclohexyl)-2-[(5,5-dimethyl-2-oxooxolan-3-yl)methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoro-2-methylpropyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[(4-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 2-(cyclobutylmethyl)-7-(4,4-difluorocyclohexyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-(4,4-difluorocyclohexyl)-2-[(5,5-dimethyl-2-oxooxolan-3-yl)methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoro-2-methylpropyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[(4-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(Cc1nc2c(ccn2C2CCC(F)(F)CC2)c(=O)[nH]1)C(F)(F)F.CC1(C)CC(Cc2nc3c(ccn3C3CCC(F)(F)CC3)c(=O)[nH]2)C(=O)O1.CCC(Cc1nc2c(cnn2C2CCC(C)(F)CC2)c(=O)[nH]1)C(F)(F)F.COc1ccc(Cc2nc3c(cnn3C3CCC(C)(F)CC3)c(=O)[nH]2)cc1.O=c1[nH]c(CC2CCC2)nc2c1ccn2C1CCC(F)(F)CC1.

What is the InChIKey of 2-(cyclobutylmethyl)-7-(4,4-difluorocyclohexyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-(4,4-difluorocyclohexyl)-2-[(5,5-dimethyl-2-oxooxolan-3-yl)methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoro-2-methylpropyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[(4-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is BXNCVBJUIDGGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2.C19H23F2N3O3.C17H22F4N4O.C17H21F2N3O.C16H18F5N3O/c1-20(21)9-7-14(8-10-20)25-18-16(12-22-25)19(26)24-17(23-18)11-13-3-5-15(27-2)6-4-13;1-18(2)10-11(17(26)27-18)9-14-22-15-13(16(25)23-14)5-8-24(15)12-3-6-19(20,21)7-4-12;1-3-10(17(19,20)21)8-13-23-14-12(15(26)24-13)9-22-25(14)11-4-6-16(2,18)7-5-11;18-17(19)7-4-12(5-8-17)22-9-6-13-15(22)20-14(21-16(13)23)10-11-2-1-3-11;1-9(16(19,20)21)8-12-22-13-11(14(25)23-12)4-7-24(13)10-2-5-15(17,18)6-3-10/h3-6,12,14H,7-11H2,1-2H3,(H,23,24,26);5,8,11-12H,3-4,6-7,9-10H2,1-2H3,(H,22,23,25);9-11H,3-8H2,1-2H3,(H,23,24,26);6,9,11-12H,1-5,7-8,10H2,(H,20,21,23);4,7,9-10H,2-3,5-6,8H2,1H3,(H,22,23,25).

What are the key properties of 2-(cyclobutylmethyl)-7-(4,4-difluorocyclohexyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-(4,4-difluorocyclohexyl)-2-[(5,5-dimethyl-2-oxooxolan-3-yl)methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoro-2-methylpropyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[(4-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

2-(cyclobutylmethyl)-7-(4,4-difluorocyclohexyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-(4,4-difluorocyclohexyl)-2-[(5,5-dimethyl-2-oxooxolan-3-yl)methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoro-2-methylpropyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[(4-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 1808.92 g/mol, XLogP of 19.05, 17 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclobutylmethyl)-7-(4,4-difluorocyclohexyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-(4,4-difluorocyclohexyl)-2-[(5,5-dimethyl-2-oxooxolan-3-yl)methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoro-2-methylpropyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[(4-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(4-fluoro-4-methylcyclohexyl)-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 157493174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).