1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-3-methylidenepyrrolidin-2-one

C31H27FN6O2 — CID 155310105

About 1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-3-methylidenepyrrolidin-2-one

1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-3-methylidenepyrrolidin-2-one (PubChem CID 155310105) has the molecular formula C31H27FN6O2 and a molecular weight of 534.60 g/mol. Its IUPAC name is 1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-3-methylidenepyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-3-methylidenepyrrolidin-2-one
• PubChem CID: 155310105
• Molecular Formula: C31H27FN6O2
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.22
• IUPAC Name: 1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-3-methylidenepyrrolidin-2-one
• SMILES: C=C1CCN(c2ccc(-c3c(-c4ccc(Oc5nccc(C)n5)c(F)c4)c4c(C)ncnc4n3C)c(C)c2)C1=O
• InChI: InChI=1S/C31H27FN6O2/c1-17-11-13-38(30(17)39)22-7-8-23(18(2)14-22)28-27(26-20(4)34-16-35-29(26)37(28)5)21-6-9-25(24(32)15-21)40-31-33-12-10-19(3)36-31/h6-10,12,14-16H,1,11,13H2,2-5H3
• InChIKey: WZOMCWONNWGENL-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 86.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.60
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-3-methylidenepyrrolidin-2-one?

The IUPAC name of 1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-3-methylidenepyrrolidin-2-one (CID 155310105) is 1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-3-methylidenepyrrolidin-2-one.

What is the SMILES notation for 1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-3-methylidenepyrrolidin-2-one?

The canonical SMILES for 1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-3-methylidenepyrrolidin-2-one is C=C1CCN(c2ccc(-c3c(-c4ccc(Oc5nccc(C)n5)c(F)c4)c4c(C)ncnc4n3C)c(C)c2)C1=O.

What is the InChIKey of 1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-3-methylidenepyrrolidin-2-one?

The InChIKey is WZOMCWONNWGENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6O2/c1-17-11-13-38(30(17)39)22-7-8-23(18(2)14-22)28-27(26-20(4)34-16-35-29(26)37(28)5)21-6-9-25(24(32)15-21)40-31-33-12-10-19(3)36-31/h6-10,12,14-16H,1,11,13H2,2-5H3.

What are the key properties of 1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-3-methylidenepyrrolidin-2-one?

1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-3-methylidenepyrrolidin-2-one has a molecular weight of 534.60 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-3-methylidenepyrrolidin-2-one is sourced from PubChem (CID 155310105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).