N-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-2-fluorophenyl]-2-methylprop-2-enamide

C28H23ClFN7O2 — CID 155309488

About N-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-2-fluorophenyl]-2-methylprop-2-enamide

N-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-2-fluorophenyl]-2-methylprop-2-enamide (PubChem CID 155309488) has the molecular formula C28H23ClFN7O2 and a molecular weight of 543.99 g/mol. Its IUPAC name is N-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-2-fluorophenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-2-fluorophenyl]-2-methylprop-2-enamide
• PubChem CID: 155309488
• Molecular Formula: C28H23ClFN7O2
• Molecular Weight: 543.99 g/mol
• Exact Mass: 543.16
• IUPAC Name: N-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-2-fluorophenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1cc(Cl)c(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c3c(N)ncnc3n2C)cc1F
• InChI: InChI=1S/C28H23ClFN7O2/c1-14(2)27(38)36-21-12-19(29)18(11-20(21)30)24-22(23-25(31)33-13-34-26(23)37(24)4)16-5-7-17(8-6-16)39-28-32-10-9-15(3)35-28/h5-13H,1H2,2-4H3,(H,36,38)(H2,31,33,34)
• InChIKey: HJGXMCDOGVNQIR-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 120.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.99
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-2-fluorophenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-2-fluorophenyl]-2-methylprop-2-enamide (CID 155309488) is N-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-2-fluorophenyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-2-fluorophenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-2-fluorophenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1cc(Cl)c(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c3c(N)ncnc3n2C)cc1F.

What is the InChIKey of N-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-2-fluorophenyl]-2-methylprop-2-enamide?

The InChIKey is HJGXMCDOGVNQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN7O2/c1-14(2)27(38)36-21-12-19(29)18(11-20(21)30)24-22(23-25(31)33-13-34-26(23)37(24)4)16-5-7-17(8-6-16)39-28-32-10-9-15(3)35-28/h5-13H,1H2,2-4H3,(H,36,38)(H2,31,33,34).

What are the key properties of N-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-2-fluorophenyl]-2-methylprop-2-enamide?

N-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-2-fluorophenyl]-2-methylprop-2-enamide has a molecular weight of 543.99 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-2-fluorophenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155309488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).