2-[4-[[5-fluoro-4-[[(1S)-1-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]-2-hydroxyethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide

C22H23F2N9O2 — CID 71244073

About 2-[4-[[5-fluoro-4-[[(1S)-1-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]-2-hydroxyethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide

2-[4-[[5-fluoro-4-[[(1S)-1-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]-2-hydroxyethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide (PubChem CID 71244073) has the molecular formula C22H23F2N9O2 and a molecular weight of 483.48 g/mol. Its IUPAC name is 2-[4-[[5-fluoro-4-[[(1S)-1-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]-2-hydroxyethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[4-[[5-fluoro-4-[[(1S)-1-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]-2-hydroxyethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide
• PubChem CID: 71244073
• Molecular Formula: C22H23F2N9O2
• Molecular Weight: 483.48 g/mol
• Exact Mass: 483.19
• IUPAC Name: 2-[4-[[5-fluoro-4-[[(1S)-1-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]-2-hydroxyethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide
• SMILES: CNC(=O)Cn1cc(Nc2ncc(F)c(N[C@H](CO)c3cc(F)cc(-c4cnn(C)c4)c3)n2)cn1
• InChI: InChI=1S/C22H23F2N9O2/c1-25-20(35)11-33-10-17(7-28-33)29-22-26-8-18(24)21(31-22)30-19(12-34)14-3-13(4-16(23)5-14)15-6-27-32(2)9-15/h3-10,19,34H,11-12H2,1-2H3,(H,25,35)(H2,26,29,30,31)/t19-/m1/s1
• InChIKey: CGPMZEJDLXVXOQ-LJQANCHMSA-N
• XLogP: 1.99
• TPSA: 134.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.48
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-fluoro-4-[[(1S)-1-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]-2-hydroxyethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide?

The IUPAC name of 2-[4-[[5-fluoro-4-[[(1S)-1-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]-2-hydroxyethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide (CID 71244073) is 2-[4-[[5-fluoro-4-[[(1S)-1-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]-2-hydroxyethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide.

What is the SMILES notation for 2-[4-[[5-fluoro-4-[[(1S)-1-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]-2-hydroxyethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide?

The canonical SMILES for 2-[4-[[5-fluoro-4-[[(1S)-1-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]-2-hydroxyethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide is CNC(=O)Cn1cc(Nc2ncc(F)c(N[C@H](CO)c3cc(F)cc(-c4cnn(C)c4)c3)n2)cn1.

What is the InChIKey of 2-[4-[[5-fluoro-4-[[(1S)-1-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]-2-hydroxyethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide?

The InChIKey is CGPMZEJDLXVXOQ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23F2N9O2/c1-25-20(35)11-33-10-17(7-28-33)29-22-26-8-18(24)21(31-22)30-19(12-34)14-3-13(4-16(23)5-14)15-6-27-32(2)9-15/h3-10,19,34H,11-12H2,1-2H3,(H,25,35)(H2,26,29,30,31)/t19-/m1/s1.

What are the key properties of 2-[4-[[5-fluoro-4-[[(1S)-1-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]-2-hydroxyethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide?

2-[4-[[5-fluoro-4-[[(1S)-1-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]-2-hydroxyethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide has a molecular weight of 483.48 g/mol, XLogP of 1.99, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-fluoro-4-[[(1S)-1-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]-2-hydroxyethyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 71244073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).