N-[2-(2-fluoropropan-2-yl)-4-pyridinyl]-4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide

C25H27FN8O — CID 59173673

About N-[2-(2-fluoropropan-2-yl)-4-pyridinyl]-4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide

N-[2-(2-fluoropropan-2-yl)-4-pyridinyl]-4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide (PubChem CID 59173673) has the molecular formula C25H27FN8O and a molecular weight of 474.54 g/mol. Its IUPAC name is N-[2-(2-fluoropropan-2-yl)-4-pyridinyl]-4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[2-(2-fluoropropan-2-yl)-4-pyridinyl]-4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide
• PubChem CID: 59173673
• Molecular Formula: C25H27FN8O
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.23
• IUPAC Name: N-[2-(2-fluoropropan-2-yl)-4-pyridinyl]-4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide
• SMILES: CNc1cc(-n2nc(C)cc2Nc2cc(C(=O)Nc3ccnc(C(C)(C)F)c3)ccc2C)ncn1
• InChI: InChI=1S/C25H27FN8O/c1-15-6-7-17(24(35)31-18-8-9-28-20(12-18)25(3,4)26)11-19(15)32-23-10-16(2)33-34(23)22-13-21(27-5)29-14-30-22/h6-14,32H,1-5H3,(H,27,29,30)(H,28,31,35)
• InChIKey: FZVLTQZXNCJWTC-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 109.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluoropropan-2-yl)-4-pyridinyl]-4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide?

The IUPAC name of N-[2-(2-fluoropropan-2-yl)-4-pyridinyl]-4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide (CID 59173673) is N-[2-(2-fluoropropan-2-yl)-4-pyridinyl]-4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide.

What is the SMILES notation for N-[2-(2-fluoropropan-2-yl)-4-pyridinyl]-4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide?

The canonical SMILES for N-[2-(2-fluoropropan-2-yl)-4-pyridinyl]-4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide is CNc1cc(-n2nc(C)cc2Nc2cc(C(=O)Nc3ccnc(C(C)(C)F)c3)ccc2C)ncn1.

What is the InChIKey of N-[2-(2-fluoropropan-2-yl)-4-pyridinyl]-4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide?

The InChIKey is FZVLTQZXNCJWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O/c1-15-6-7-17(24(35)31-18-8-9-28-20(12-18)25(3,4)26)11-19(15)32-23-10-16(2)33-34(23)22-13-21(27-5)29-14-30-22/h6-14,32H,1-5H3,(H,27,29,30)(H,28,31,35).

What are the key properties of N-[2-(2-fluoropropan-2-yl)-4-pyridinyl]-4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide?

N-[2-(2-fluoropropan-2-yl)-4-pyridinyl]-4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide has a molecular weight of 474.54 g/mol, XLogP of 4.92, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-fluoropropan-2-yl)-4-pyridinyl]-4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide is sourced from PubChem (CID 59173673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).