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

C29H24F3N7O2 — CID 155309384

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

N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-(difluoromethyl)phenyl]-2-methylprop-2-enamide (PubChem CID 155309384) has the molecular formula C29H24F3N7O2 and a molecular weight of 559.55 g/mol. Its IUPAC name is N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-(difluoromethyl)phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-(difluoromethyl)phenyl]-2-methylprop-2-enamide
• PubChem CID: 155309384
• Molecular Formula: C29H24F3N7O2
• Molecular Weight: 559.55 g/mol
• Exact Mass: 559.19
• IUPAC Name: N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-(difluoromethyl)phenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(N)ncnc3n2C)c(C(F)F)c1
• InChI: InChI=1S/C29H24F3N7O2/c1-14(2)28(40)38-17-6-7-18(19(12-17)25(31)32)24-22(23-26(33)35-13-36-27(23)39(24)4)16-5-8-21(20(30)11-16)41-29-34-10-9-15(3)37-29/h5-13,25H,1H2,2-4H3,(H,38,40)(H2,33,35,36)
• InChIKey: WULFOWJQZTXWOX-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 120.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.55
LogP ≤ 5	6.37
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-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-(difluoromethyl)phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-(difluoromethyl)phenyl]-2-methylprop-2-enamide (CID 155309384) is N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-(difluoromethyl)phenyl]-2-methylprop-2-enamide.

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

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

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

The InChIKey is WULFOWJQZTXWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N7O2/c1-14(2)28(40)38-17-6-7-18(19(12-17)25(31)32)24-22(23-26(33)35-13-36-27(23)39(24)4)16-5-8-21(20(30)11-16)41-29-34-10-9-15(3)37-29/h5-13,25H,1H2,2-4H3,(H,38,40)(H2,33,35,36).

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

N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-(difluoromethyl)phenyl]-2-methylprop-2-enamide has a molecular weight of 559.55 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-(difluoromethyl)phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155309384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).