7-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane

C96H105F3N12O6 — CID 158116030

About 7-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane

7-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane (PubChem CID 158116030) has the molecular formula C96H105F3N12O6 and a molecular weight of 1579.97 g/mol. Its IUPAC name is 7-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane.

Molecular Properties

• Compound Name: 7-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane
• PubChem CID: 158116030
• Molecular Formula: C96H105F3N12O6
• Molecular Weight: 1579.97 g/mol
• Exact Mass: 1578.82
• IUPAC Name: 7-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane
• SMILES: C.C.C.C.CC(C)c1ccccc1-c1ncc2c(n1)N([C@@H](C)c1ccc(F)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N([C@H](C)c1ccc(F)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N([C@H](CO)c1ccc(F)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N([C@H](CO)c1ccccc1)C(=O)C2
• InChI: InChI=1S/C23H22FN3O2.2C23H22FN3O.C23H23N3O2.4CH4/c1-14(2)18-5-3-4-6-19(18)22-25-12-16-11-21(29)27(23(16)26-22)20(13-28)15-7-9-17(24)10-8-15;2*1-14(2)19-6-4-5-7-20(19)22-25-13-17-12-21(28)27(23(17)26-22)15(3)16-8-10-18(24)11-9-16;1-15(2)18-10-6-7-11-19(18)22-24-13-17-12-21(28)26(23(17)25-22)20(14-27)16-8-4-3-5-9-16;;;;/h3-10,12,14,20,28H,11,13H2,1-2H3;2*4-11,13-15H,12H2,1-3H3;3-11,13,15,20,27H,12,14H2,1-2H3;4*1H4/t20-;2*15-;20-;;;;/m1101..../s1
• InChIKey: FQZXPHGBQKFZMA-VBMKOPHHSA-N
• XLogP: 20.58
• TPSA: 224.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1579.97
LogP ≤ 5	20.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane?

The IUPAC name of 7-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane (CID 158116030) is 7-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane.

What is the SMILES notation for 7-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane?

The canonical SMILES for 7-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane is C.C.C.C.CC(C)c1ccccc1-c1ncc2c(n1)N([C@@H](C)c1ccc(F)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N([C@H](C)c1ccc(F)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N([C@H](CO)c1ccc(F)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N([C@H](CO)c1ccccc1)C(=O)C2.

What is the InChIKey of 7-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane?

The InChIKey is FQZXPHGBQKFZMA-VBMKOPHHSA-N. The full InChI is InChI=1S/C23H22FN3O2.2C23H22FN3O.C23H23N3O2.4CH4/c1-14(2)18-5-3-4-6-19(18)22-25-12-16-11-21(29)27(23(16)26-22)20(13-28)15-7-9-17(24)10-8-15;2*1-14(2)19-6-4-5-7-20(19)22-25-13-17-12-21(28)27(23(17)26-22)15(3)16-8-10-18(24)11-9-16;1-15(2)18-10-6-7-11-19(18)22-24-13-17-12-21(28)26(23(17)25-22)20(14-27)16-8-4-3-5-9-16;;;;/h3-10,12,14,20,28H,11,13H2,1-2H3;2*4-11,13-15H,12H2,1-3H3;3-11,13,15,20,27H,12,14H2,1-2H3;4*1H4/t20-;2*15-;20-;;;;/m1101..../s1.

What are the key properties of 7-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane?

7-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane has a molecular weight of 1579.97 g/mol, XLogP of 20.58, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane is sourced from PubChem (CID 158116030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).