2-(2-amino-5-fluoro-4-pyridinyl)-1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone;1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-[5-fluoro-2-(2-imino-2-phenylethyl)-4-pyridinyl]ethanone

C42H40F2N12O2 — CID 158211264

About 2-(2-amino-5-fluoro-4-pyridinyl)-1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone;1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-[5-fluoro-2-(2-imino-2-phenylethyl)-4-pyridinyl]ethanone

2-(2-amino-5-fluoro-4-pyridinyl)-1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone;1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-[5-fluoro-2-(2-imino-2-phenylethyl)-4-pyridinyl]ethanone (PubChem CID 158211264) has the molecular formula C42H40F2N12O2 and a molecular weight of 782.86 g/mol. Its IUPAC name is 2-(2-amino-5-fluoro-4-pyridinyl)-1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone;1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-[5-fluoro-2-(2-imino-2-phenylethyl)-4-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-(2-amino-5-fluoro-4-pyridinyl)-1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone;1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-[5-fluoro-2-(2-imino-2-phenylethyl)-4-pyridinyl]ethanone
• PubChem CID: 158211264
• Molecular Formula: C42H40F2N12O2
• Molecular Weight: 782.86 g/mol
• Exact Mass: 782.34
• IUPAC Name: 2-(2-amino-5-fluoro-4-pyridinyl)-1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone;1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-[5-fluoro-2-(2-imino-2-phenylethyl)-4-pyridinyl]ethanone
• SMILES: Cc1ncc(C)c(-c2cnn(C)c2C(=O)Cc2cc(N)ncc2F)n1.[H]/N=C(/Cc1cc(CC(=O)c2c(-c3nc(C)ncc3C)cnn2C)c(F)cn1)c1ccccc1
• InChI: InChI=1S/C25H23FN6O.C17H17FN6O/c1-15-12-28-16(2)31-24(15)20-13-30-32(3)25(20)23(33)10-18-9-19(29-14-21(18)26)11-22(27)17-7-5-4-6-8-17;1-9-6-20-10(2)23-16(9)12-7-22-24(3)17(12)14(25)4-11-5-15(19)21-8-13(11)18/h4-9,12-14,27H,10-11H2,1-3H3;5-8H,4H2,1-3H3,(H2,19,21)/b27-22-
• InChIKey: GCCKJKSKDGQFCQ-OUFJFOJPSA-N
• XLogP: 6.10
• TPSA: 196.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.86
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-fluoro-4-pyridinyl)-1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone;1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-[5-fluoro-2-(2-imino-2-phenylethyl)-4-pyridinyl]ethanone?

The IUPAC name of 2-(2-amino-5-fluoro-4-pyridinyl)-1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone;1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-[5-fluoro-2-(2-imino-2-phenylethyl)-4-pyridinyl]ethanone (CID 158211264) is 2-(2-amino-5-fluoro-4-pyridinyl)-1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone;1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-[5-fluoro-2-(2-imino-2-phenylethyl)-4-pyridinyl]ethanone.

What is the SMILES notation for 2-(2-amino-5-fluoro-4-pyridinyl)-1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone;1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-[5-fluoro-2-(2-imino-2-phenylethyl)-4-pyridinyl]ethanone?

The canonical SMILES for 2-(2-amino-5-fluoro-4-pyridinyl)-1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone;1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-[5-fluoro-2-(2-imino-2-phenylethyl)-4-pyridinyl]ethanone is Cc1ncc(C)c(-c2cnn(C)c2C(=O)Cc2cc(N)ncc2F)n1.[H]/N=C(/Cc1cc(CC(=O)c2c(-c3nc(C)ncc3C)cnn2C)c(F)cn1)c1ccccc1.

What is the InChIKey of 2-(2-amino-5-fluoro-4-pyridinyl)-1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone;1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-[5-fluoro-2-(2-imino-2-phenylethyl)-4-pyridinyl]ethanone?

The InChIKey is GCCKJKSKDGQFCQ-OUFJFOJPSA-N. The full InChI is InChI=1S/C25H23FN6O.C17H17FN6O/c1-15-12-28-16(2)31-24(15)20-13-30-32(3)25(20)23(33)10-18-9-19(29-14-21(18)26)11-22(27)17-7-5-4-6-8-17;1-9-6-20-10(2)23-16(9)12-7-22-24(3)17(12)14(25)4-11-5-15(19)21-8-13(11)18/h4-9,12-14,27H,10-11H2,1-3H3;5-8H,4H2,1-3H3,(H2,19,21)/b27-22-;.

What are the key properties of 2-(2-amino-5-fluoro-4-pyridinyl)-1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone;1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-[5-fluoro-2-(2-imino-2-phenylethyl)-4-pyridinyl]ethanone?

2-(2-amino-5-fluoro-4-pyridinyl)-1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone;1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-[5-fluoro-2-(2-imino-2-phenylethyl)-4-pyridinyl]ethanone has a molecular weight of 782.86 g/mol, XLogP of 6.10, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-5-fluoro-4-pyridinyl)-1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone;1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-[5-fluoro-2-(2-imino-2-phenylethyl)-4-pyridinyl]ethanone is sourced from PubChem (CID 158211264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).