N-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazol-3-yl]-2-methylprop-2-enamide

C26H24FN9O2 — CID 155309493

About N-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazol-3-yl]-2-methylprop-2-enamide

N-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazol-3-yl]-2-methylprop-2-enamide (PubChem CID 155309493) has the molecular formula C26H24FN9O2 and a molecular weight of 513.54 g/mol. Its IUPAC name is N-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazol-3-yl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazol-3-yl]-2-methylprop-2-enamide
• PubChem CID: 155309493
• Molecular Formula: C26H24FN9O2
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.20
• IUPAC Name: N-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazol-3-yl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1cc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(N)ncnc3n2C)n(C)n1
• InChI: InChI=1S/C26H24FN9O2/c1-13(2)25(37)33-19-11-17(36(5)34-19)22-20(21-23(28)30-12-31-24(21)35(22)4)15-6-7-18(16(27)10-15)38-26-29-9-8-14(3)32-26/h6-12H,1H2,2-5H3,(H2,28,30,31)(H,33,34,37)
• InChIKey: VGOUGZRXNUPPGH-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 138.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazol-3-yl]-2-methylprop-2-enamide?

The IUPAC name of N-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazol-3-yl]-2-methylprop-2-enamide (CID 155309493) is N-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazol-3-yl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazol-3-yl]-2-methylprop-2-enamide?

The canonical SMILES for N-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazol-3-yl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1cc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(N)ncnc3n2C)n(C)n1.

What is the InChIKey of N-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazol-3-yl]-2-methylprop-2-enamide?

The InChIKey is VGOUGZRXNUPPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN9O2/c1-13(2)25(37)33-19-11-17(36(5)34-19)22-20(21-23(28)30-12-31-24(21)35(22)4)15-6-7-18(16(27)10-15)38-26-29-9-8-14(3)32-26/h6-12H,1H2,2-5H3,(H2,28,30,31)(H,33,34,37).

What are the key properties of N-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazol-3-yl]-2-methylprop-2-enamide?

N-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazol-3-yl]-2-methylprop-2-enamide has a molecular weight of 513.54 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazol-3-yl]-2-methylprop-2-enamide is sourced from PubChem (CID 155309493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).