N-[4-[4-amino-5-[3-fluoro-4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide

C30H26F2N6O2S — CID 176888506

About N-[4-[4-amino-5-[3-fluoro-4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide

N-[4-[4-amino-5-[3-fluoro-4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide (PubChem CID 176888506) has the molecular formula C30H26F2N6O2S and a molecular weight of 575.66 g/mol. Its IUPAC name is N-[4-[4-amino-5-[3-fluoro-4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-5-[3-fluoro-4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide
• PubChem CID: 176888506
• Molecular Formula: C30H26F2N6O2S
• Molecular Weight: 575.66 g/mol
• Exact Mass: 575.20
• IUPAC Name: N-[4-[4-amino-5-[3-fluoro-4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide
• SMILES: [2H]C([2H])([2H])n1c(-c2ccc(NC(=O)C(=C)C)cc2F)c(-c2ccc(N=S(C)(=O)c3ccccc3)c(F)c2)c2c(N)ncnc21
• InChI: InChI=1S/C30H26F2N6O2S/c1-17(2)30(39)36-19-11-12-21(22(31)15-19)27-25(26-28(33)34-16-35-29(26)38(27)3)18-10-13-24(23(32)14-18)37-41(4,40)20-8-6-5-7-9-20/h5-16H,1H2,2-4H3,(H,36,39)(H2,33,34,35)/i3D3
• InChIKey: OVWIDJOXUIGTQB-HPRDVNIFSA-N
• XLogP: 6.47
• TPSA: 115.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.66
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-5-[3-fluoro-4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide (CID 176888506) is N-[4-[4-amino-5-[3-fluoro-4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-5-[3-fluoro-4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-5-[3-fluoro-4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide is [2H]C([2H])([2H])n1c(-c2ccc(NC(=O)C(=C)C)cc2F)c(-c2ccc(N=S(C)(=O)c3ccccc3)c(F)c2)c2c(N)ncnc21.

What is the InChIKey of N-[4-[4-amino-5-[3-fluoro-4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide?

The InChIKey is OVWIDJOXUIGTQB-HPRDVNIFSA-N. The full InChI is InChI=1S/C30H26F2N6O2S/c1-17(2)30(39)36-19-11-12-21(22(31)15-19)27-25(26-28(33)34-16-35-29(26)38(27)3)18-10-13-24(23(32)14-18)37-41(4,40)20-8-6-5-7-9-20/h5-16H,1H2,2-4H3,(H,36,39)(H2,33,34,35)/i3D3.

What are the key properties of N-[4-[4-amino-5-[3-fluoro-4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide?

N-[4-[4-amino-5-[3-fluoro-4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide has a molecular weight of 575.66 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-5-[3-fluoro-4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 176888506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).