[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone

C27H31FN8O — CID 134440237

About [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone

[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone (PubChem CID 134440237) has the molecular formula C27H31FN8O and a molecular weight of 502.60 g/mol. Its IUPAC name is [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone.

Molecular Properties

• Compound Name: [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone
• PubChem CID: 134440237
• Molecular Formula: C27H31FN8O
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.26
• IUPAC Name: [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone
• SMILES: CCc1c(Nc2cc(-n3nc(C)c(C(=O)N4CCCC4C)c3C)ncn2)nn(C)c1-c1ccc(F)cc1
• InChI: InChI=1S/C27H31FN8O/c1-6-21-25(19-9-11-20(28)12-10-19)34(5)33-26(21)31-22-14-23(30-15-29-22)36-18(4)24(17(3)32-36)27(37)35-13-7-8-16(35)2/h9-12,14-16H,6-8,13H2,1-5H3,(H,29,30,31,33)
• InChIKey: DYYZABMQGMSNND-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 93.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone?

The IUPAC name of [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone (CID 134440237) is [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone.

What is the SMILES notation for [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone?

The canonical SMILES for [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone is CCc1c(Nc2cc(-n3nc(C)c(C(=O)N4CCCC4C)c3C)ncn2)nn(C)c1-c1ccc(F)cc1.

What is the InChIKey of [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone?

The InChIKey is DYYZABMQGMSNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O/c1-6-21-25(19-9-11-20(28)12-10-19)34(5)33-26(21)31-22-14-23(30-15-29-22)36-18(4)24(17(3)32-36)27(37)35-13-7-8-16(35)2/h9-12,14-16H,6-8,13H2,1-5H3,(H,29,30,31,33).

What are the key properties of [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone?

[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone has a molecular weight of 502.60 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 134440237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).