N-[4-[4-amino-5-[3-fluoro-5-(4-methylpyrimidin-2-yl)oxy-2-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

C27H23FN8O2 — CID 155309775

About N-[4-[4-amino-5-[3-fluoro-5-(4-methylpyrimidin-2-yl)oxy-2-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-5-[3-fluoro-5-(4-methylpyrimidin-2-yl)oxy-2-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155309775) has the molecular formula C27H23FN8O2 and a molecular weight of 510.53 g/mol. Its IUPAC name is N-[4-[4-amino-5-[3-fluoro-5-(4-methylpyrimidin-2-yl)oxy-2-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-5-[3-fluoro-5-(4-methylpyrimidin-2-yl)oxy-2-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 155309775
• Molecular Formula: C27H23FN8O2
• Molecular Weight: 510.53 g/mol
• Exact Mass: 510.19
• IUPAC Name: N-[4-[4-amino-5-[3-fluoro-5-(4-methylpyrimidin-2-yl)oxy-2-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ncc(Oc4nccc(C)n4)cc3F)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C27H23FN8O2/c1-14(2)26(37)35-17-7-5-16(6-8-17)23-20(21-24(29)32-13-33-25(21)36(23)4)22-19(28)11-18(12-31-22)38-27-30-10-9-15(3)34-27/h5-13H,1H2,2-4H3,(H,35,37)(H2,29,32,33)
• InChIKey: RPKBZSGAWGZTPN-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 133.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.53
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-amino-5-[3-fluoro-5-(4-methylpyrimidin-2-yl)oxy-2-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155309775) is N-[4-[4-amino-5-[3-fluoro-5-(4-methylpyrimidin-2-yl)oxy-2-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

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

The canonical SMILES for N-[4-[4-amino-5-[3-fluoro-5-(4-methylpyrimidin-2-yl)oxy-2-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ncc(Oc4nccc(C)n4)cc3F)c3c(N)ncnc3n2C)cc1.

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

The InChIKey is RPKBZSGAWGZTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN8O2/c1-14(2)26(37)35-17-7-5-16(6-8-17)23-20(21-24(29)32-13-33-25(21)36(23)4)22-19(28)11-18(12-31-22)38-27-30-10-9-15(3)34-27/h5-13H,1H2,2-4H3,(H,35,37)(H2,29,32,33).

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

N-[4-[4-amino-5-[3-fluoro-5-(4-methylpyrimidin-2-yl)oxy-2-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 510.53 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-5-[3-fluoro-5-(4-methylpyrimidin-2-yl)oxy-2-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155309775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).