N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-2-methylprop-2-enamide

C30H27FN6O2 — CID 155308836

About N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-2-methylprop-2-enamide

N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-2-methylprop-2-enamide (PubChem CID 155308836) has the molecular formula C30H27FN6O2 and a molecular weight of 522.58 g/mol. Its IUPAC name is N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-2-methylprop-2-enamide
• PubChem CID: 155308836
• Molecular Formula: C30H27FN6O2
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.22
• IUPAC Name: N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(C)ncnc3n2C)c(C)c1
• InChI: InChI=1S/C30H27FN6O2/c1-16(2)29(38)36-21-8-9-22(17(3)13-21)27-26(25-19(5)33-15-34-28(25)37(27)6)20-7-10-24(23(31)14-20)39-30-32-12-11-18(4)35-30/h7-15H,1H2,2-6H3,(H,36,38)
• InChIKey: VMIHPCNIELFFTB-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
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 N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-2-methylprop-2-enamide (CID 155308836) is N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-2-methylprop-2-enamide.

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

The canonical SMILES for N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(C)ncnc3n2C)c(C)c1.

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

The InChIKey is VMIHPCNIELFFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O2/c1-16(2)29(38)36-21-8-9-22(17(3)13-21)27-26(25-19(5)33-15-34-28(25)37(27)6)20-7-10-24(23(31)14-20)39-30-32-12-11-18(4)35-30/h7-15H,1H2,2-6H3,(H,36,38).

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

N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-2-methylprop-2-enamide has a molecular weight of 522.58 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155308836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).