2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-methyl-6-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroisoquinolin-1-one

C79H82F2N14O6 — CID 157180190

About 2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-methyl-6-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroisoquinolin-1-one

2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-methyl-6-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 157180190) has the molecular formula C79H82F2N14O6 and a molecular weight of 1361.61 g/mol. Its IUPAC name is 2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-methyl-6-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-methyl-6-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 157180190
• Molecular Formula: C79H82F2N14O6
• Molecular Weight: 1361.61 g/mol
• Exact Mass: 1360.65
• IUPAC Name: 2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-methyl-6-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroisoquinolin-1-one
• SMILES: C.C.C.CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc3c(c1)CCN(C)C3=O)C(=O)C2.Cc1nc(-c2ccc(CN3C(=O)Cc4cnc(-c5cccc(F)c5C(C)C)nc43)cc2)no1.Cc1nnc(-c2ccc(CN3C(=O)Cc4cnc(-c5cccc(F)c5C(C)C)nc43)cc2)o1
• InChI: InChI=1S/C26H26N4O2.2C25H22FN5O2.3CH4/c1-16(2)20-6-4-5-7-22(20)24-27-14-19-13-23(31)30(25(19)28-24)15-17-8-9-21-18(12-17)10-11-29(3)26(21)32;1-14(2)22-19(5-4-6-20(22)26)23-27-12-18-11-21(32)31(24(18)28-23)13-16-7-9-17(10-8-16)25-30-29-15(3)33-25;1-14(2)22-19(5-4-6-20(22)26)24-27-12-18-11-21(32)31(25(18)29-24)13-16-7-9-17(10-8-16)23-28-15(3)33-30-23;;;/h4-9,12,14,16H,10-11,13,15H2,1-3H3;2*4-10,12,14H,11,13H2,1-3H3;3*1H4
• InChIKey: AOMDDHIYHOTHRN-UHFFFAOYSA-N
• XLogP: 15.60
• TPSA: 236.42 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1361.61
LogP ≤ 5	15.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-methyl-6-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-methyl-6-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroisoquinolin-1-one (CID 157180190) is 2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-methyl-6-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-methyl-6-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-methyl-6-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroisoquinolin-1-one is C.C.C.CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc3c(c1)CCN(C)C3=O)C(=O)C2.Cc1nc(-c2ccc(CN3C(=O)Cc4cnc(-c5cccc(F)c5C(C)C)nc43)cc2)no1.Cc1nnc(-c2ccc(CN3C(=O)Cc4cnc(-c5cccc(F)c5C(C)C)nc43)cc2)o1.

What is the InChIKey of 2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-methyl-6-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is AOMDDHIYHOTHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2.2C25H22FN5O2.3CH4/c1-16(2)20-6-4-5-7-22(20)24-27-14-19-13-23(31)30(25(19)28-24)15-17-8-9-21-18(12-17)10-11-29(3)26(21)32;1-14(2)22-19(5-4-6-20(22)26)23-27-12-18-11-21(32)31(24(18)28-23)13-16-7-9-17(10-8-16)25-30-29-15(3)33-25;1-14(2)22-19(5-4-6-20(22)26)24-27-12-18-11-21(32)31(25(18)29-24)13-16-7-9-17(10-8-16)23-28-15(3)33-30-23;;;/h4-9,12,14,16H,10-11,13,15H2,1-3H3;2*4-10,12,14H,11,13H2,1-3H3;3*1H4.

What are the key properties of 2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-methyl-6-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroisoquinolin-1-one?

2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-methyl-6-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 1361.61 g/mol, XLogP of 15.60, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-methyl-6-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 157180190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).