N-[4-[4-amino-5-[3-fluoro-4-[(1-oxothiolan-1-ylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-fluoroprop-2-enamide

C26H24F2N6O2S — CID 170710939

About N-[4-[4-amino-5-[3-fluoro-4-[(1-oxothiolan-1-ylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-fluoroprop-2-enamide

N-[4-[4-amino-5-[3-fluoro-4-[(1-oxothiolan-1-ylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-fluoroprop-2-enamide (PubChem CID 170710939) has the molecular formula C26H24F2N6O2S and a molecular weight of 522.58 g/mol. Its IUPAC name is N-[4-[4-amino-5-[3-fluoro-4-[(1-oxothiolan-1-ylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-fluoroprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-5-[3-fluoro-4-[(1-oxothiolan-1-ylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-fluoroprop-2-enamide
• PubChem CID: 170710939
• Molecular Formula: C26H24F2N6O2S
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.16
• IUPAC Name: N-[4-[4-amino-5-[3-fluoro-4-[(1-oxothiolan-1-ylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-fluoroprop-2-enamide
• SMILES: C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(N=S4(=O)CCCC4)c(F)c3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C26H24F2N6O2S/c1-15(27)26(35)32-18-8-5-16(6-9-18)23-21(22-24(29)30-14-31-25(22)34(23)2)17-7-10-20(19(28)13-17)33-37(36)11-3-4-12-37/h5-10,13-14H,1,3-4,11-12H2,2H3,(H,32,35)(H2,29,30,31)
• InChIKey: PZKKRZYWNAPGNE-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 115.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	5.34
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-[(1-oxothiolan-1-ylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-fluoroprop-2-enamide?

The IUPAC name of N-[4-[4-amino-5-[3-fluoro-4-[(1-oxothiolan-1-ylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-fluoroprop-2-enamide (CID 170710939) is N-[4-[4-amino-5-[3-fluoro-4-[(1-oxothiolan-1-ylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-fluoroprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-5-[3-fluoro-4-[(1-oxothiolan-1-ylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-fluoroprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-5-[3-fluoro-4-[(1-oxothiolan-1-ylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-fluoroprop-2-enamide is C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(N=S4(=O)CCCC4)c(F)c3)c3c(N)ncnc3n2C)cc1.

What is the InChIKey of N-[4-[4-amino-5-[3-fluoro-4-[(1-oxothiolan-1-ylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-fluoroprop-2-enamide?

The InChIKey is PZKKRZYWNAPGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N6O2S/c1-15(27)26(35)32-18-8-5-16(6-9-18)23-21(22-24(29)30-14-31-25(22)34(23)2)17-7-10-20(19(28)13-17)33-37(36)11-3-4-12-37/h5-10,13-14H,1,3-4,11-12H2,2H3,(H,32,35)(H2,29,30,31).

What are the key properties of N-[4-[4-amino-5-[3-fluoro-4-[(1-oxothiolan-1-ylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-fluoroprop-2-enamide?

N-[4-[4-amino-5-[3-fluoro-4-[(1-oxothiolan-1-ylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-fluoroprop-2-enamide has a molecular weight of 522.58 g/mol, XLogP of 5.34, 5 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-[(1-oxothiolan-1-ylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 170710939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).