1-[4-[5-[2-[3-fluoro-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]piperazin-1-yl]ethanone

C27H31FN8O — CID 143849980

About 1-[4-[5-[2-[3-fluoro-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]piperazin-1-yl]ethanone

1-[4-[5-[2-[3-fluoro-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 143849980) has the molecular formula C27H31FN8O and a molecular weight of 502.60 g/mol. Its IUPAC name is 1-[4-[5-[2-[3-fluoro-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[5-[2-[3-fluoro-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]piperazin-1-yl]ethanone
• PubChem CID: 143849980
• Molecular Formula: C27H31FN8O
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.26
• IUPAC Name: 1-[4-[5-[2-[3-fluoro-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2ccc(-c3ccnc(Nc4ccc(N5CC6C[C@H]5CN6C)c(F)c4)n3)cn2)CC1
• InChI: InChI=1S/C27H31FN8O/c1-18(37)34-9-11-35(12-10-34)26-6-3-19(15-30-26)24-7-8-29-27(32-24)31-20-4-5-25(23(28)13-20)36-17-21-14-22(36)16-33(21)2/h3-8,13,15,21-22H,9-12,14,16-17H2,1-2H3,(H,29,31,32)/t21?,22-/m0/s1
• InChIKey: AUKRJKNCVYUHKU-KEKNWZKVSA-N
• XLogP: 2.98
• TPSA: 80.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[2-[3-fluoro-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[5-[2-[3-fluoro-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]piperazin-1-yl]ethanone (CID 143849980) is 1-[4-[5-[2-[3-fluoro-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[5-[2-[3-fluoro-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[5-[2-[3-fluoro-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(-c3ccnc(Nc4ccc(N5CC6C[C@H]5CN6C)c(F)c4)n3)cn2)CC1.

What is the InChIKey of 1-[4-[5-[2-[3-fluoro-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]piperazin-1-yl]ethanone?

The InChIKey is AUKRJKNCVYUHKU-KEKNWZKVSA-N. The full InChI is InChI=1S/C27H31FN8O/c1-18(37)34-9-11-35(12-10-34)26-6-3-19(15-30-26)24-7-8-29-27(32-24)31-20-4-5-25(23(28)13-20)36-17-21-14-22(36)16-33(21)2/h3-8,13,15,21-22H,9-12,14,16-17H2,1-2H3,(H,29,31,32)/t21?,22-/m0/s1.

What are the key properties of 1-[4-[5-[2-[3-fluoro-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]piperazin-1-yl]ethanone?

1-[4-[5-[2-[3-fluoro-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 502.60 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[2-[3-fluoro-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 143849980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).