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

C28H24FN7O3 — CID 155309974

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

N-[4-[4-amino-5-[3-fluoro-4-(4-methoxypyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155309974) has the molecular formula C28H24FN7O3 and a molecular weight of 525.54 g/mol. Its IUPAC name is N-[4-[4-amino-5-[3-fluoro-4-(4-methoxypyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-5-[3-fluoro-4-(4-methoxypyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 155309974
• Molecular Formula: C28H24FN7O3
• Molecular Weight: 525.54 g/mol
• Exact Mass: 525.19
• IUPAC Name: N-[4-[4-amino-5-[3-fluoro-4-(4-methoxypyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(OC)n4)c(F)c3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C28H24FN7O3/c1-15(2)27(37)34-18-8-5-16(6-9-18)24-22(23-25(30)32-14-33-26(23)36(24)3)17-7-10-20(19(29)13-17)39-28-31-12-11-21(35-28)38-4/h5-14H,1H2,2-4H3,(H,34,37)(H2,30,32,33)
• InChIKey: OLWPPRSDZFGRCB-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 130.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.54
LogP ≤ 5	5.13
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-4-(4-methoxypyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-5-[3-fluoro-4-(4-methoxypyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155309974) is N-[4-[4-amino-5-[3-fluoro-4-(4-methoxypyrimidin-2-yl)oxyphenyl]-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-4-(4-methoxypyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-5-[3-fluoro-4-(4-methoxypyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(OC)n4)c(F)c3)c3c(N)ncnc3n2C)cc1.

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

The InChIKey is OLWPPRSDZFGRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7O3/c1-15(2)27(37)34-18-8-5-16(6-9-18)24-22(23-25(30)32-14-33-26(23)36(24)3)17-7-10-20(19(29)13-17)39-28-31-12-11-21(35-28)38-4/h5-14H,1H2,2-4H3,(H,34,37)(H2,30,32,33).

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

N-[4-[4-amino-5-[3-fluoro-4-(4-methoxypyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 525.54 g/mol, XLogP of 5.13, 7 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-4-(4-methoxypyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155309974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).