3-[[6-(3,4-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;1-[4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholin-2-yl]ethanone;1-[(2R)-4-[6-[(2,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-2-yl]ethanone;1-[(2S)-4-[6-[(2,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-2-yl]ethanone

C85H91F8N23O5 — CID 157341916

About 3-[[6-(3,4-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;1-[4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholin-2-yl]ethanone;1-[(2R)-4-[6-[(2,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-2-yl]ethanone;1-[(2S)-4-[6-[(2,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-2-yl]ethanone

3-[[6-(3,4-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;1-[4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholin-2-yl]ethanone;1-[(2R)-4-[6-[(2,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-2-yl]ethanone;1-[(2S)-4-[6-[(2,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-2-yl]ethanone (PubChem CID 157341916) has the molecular formula C85H91F8N23O5 and a molecular weight of 1666.80 g/mol. Its IUPAC name is 3-[[6-(3,4-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;1-[4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholin-2-yl]ethanone;1-[(2R)-4-[6-[(2,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-2-yl]ethanone;1-[(2S)-4-[6-[(2,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-2-yl]ethanone.

Molecular Properties

• Compound Name: 3-[[6-(3,4-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;1-[4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholin-2-yl]ethanone;1-[(2R)-4-[6-[(2,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-2-yl]ethanone;1-[(2S)-4-[6-[(2,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-2-yl]ethanone
• PubChem CID: 157341916
• Molecular Formula: C85H91F8N23O5
• Molecular Weight: 1666.80 g/mol
• Exact Mass: 1665.74
• IUPAC Name: 3-[[6-(3,4-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;1-[4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholin-2-yl]ethanone;1-[(2R)-4-[6-[(2,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-2-yl]ethanone;1-[(2S)-4-[6-[(2,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-2-yl]ethanone
• SMILES: CC(=O)C(C)Nc1cc(Nc2ccc(F)c(F)c2)nc(-n2nc(C)cc2C)n1.CC(=O)C1CN(c2cc(Cc3ccc(F)c(F)c3)nc(-n3nc(C)cc3C)n2)CCO1.CC(=O)[C@@H]1CN(c2cc(Cc3ccc(F)cc3F)nc(-n3nc(C)cc3C)n2)CCN1.CC(=O)[C@H]1CN(c2cc(Cc3ccc(F)cc3F)nc(-n3nc(C)cc3C)n2)CCN1
• InChI: InChI=1S/2C22H24F2N6O.C22H23F2N5O2.C19H20F2N6O/c2*1-13-8-14(2)30(28-13)22-26-18(9-16-4-5-17(23)10-19(16)24)11-21(27-22)29-7-6-25-20(12-29)15(3)31;1-13-8-14(2)29(27-13)22-25-17(9-16-4-5-18(23)19(24)10-16)11-21(26-22)28-6-7-31-20(12-28)15(3)30;1-10-7-11(2)27(26-10)19-24-17(22-12(3)13(4)28)9-18(25-19)23-14-5-6-15(20)16(21)8-14/h2*4-5,8,10-11,20,25H,6-7,9,12H2,1-3H3;4-5,8,10-11,20H,6-7,9,12H2,1-3H3;5-9,12H,1-4H3,(H2,22,23,24,25)/t2*20-;;/m10../s1
• InChIKey: BGMNMTGEKPERKG-FCXQHQNUSA-N
• XLogP: 11.66
• TPSA: 309.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1666.80
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3,4-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;1-[4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholin-2-yl]ethanone;1-[(2R)-4-[6-[(2,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-2-yl]ethanone;1-[(2S)-4-[6-[(2,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-2-yl]ethanone?

The IUPAC name of 3-[[6-(3,4-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;1-[4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholin-2-yl]ethanone;1-[(2R)-4-[6-[(2,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-2-yl]ethanone;1-[(2S)-4-[6-[(2,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-2-yl]ethanone (CID 157341916) is 3-[[6-(3,4-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;1-[4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholin-2-yl]ethanone;1-[(2R)-4-[6-[(2,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-2-yl]ethanone;1-[(2S)-4-[6-[(2,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-2-yl]ethanone.

What is the SMILES notation for 3-[[6-(3,4-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;1-[4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholin-2-yl]ethanone;1-[(2R)-4-[6-[(2,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-2-yl]ethanone;1-[(2S)-4-[6-[(2,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-2-yl]ethanone?

The canonical SMILES for 3-[[6-(3,4-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;1-[4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholin-2-yl]ethanone;1-[(2R)-4-[6-[(2,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-2-yl]ethanone;1-[(2S)-4-[6-[(2,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-2-yl]ethanone is CC(=O)C(C)Nc1cc(Nc2ccc(F)c(F)c2)nc(-n2nc(C)cc2C)n1.CC(=O)C1CN(c2cc(Cc3ccc(F)c(F)c3)nc(-n3nc(C)cc3C)n2)CCO1.CC(=O)[C@@H]1CN(c2cc(Cc3ccc(F)cc3F)nc(-n3nc(C)cc3C)n2)CCN1.CC(=O)[C@H]1CN(c2cc(Cc3ccc(F)cc3F)nc(-n3nc(C)cc3C)n2)CCN1.

What is the InChIKey of 3-[[6-(3,4-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;1-[4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholin-2-yl]ethanone;1-[(2R)-4-[6-[(2,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-2-yl]ethanone;1-[(2S)-4-[6-[(2,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-2-yl]ethanone?

The InChIKey is BGMNMTGEKPERKG-FCXQHQNUSA-N. The full InChI is InChI=1S/2C22H24F2N6O.C22H23F2N5O2.C19H20F2N6O/c2*1-13-8-14(2)30(28-13)22-26-18(9-16-4-5-17(23)10-19(16)24)11-21(27-22)29-7-6-25-20(12-29)15(3)31;1-13-8-14(2)29(27-13)22-25-17(9-16-4-5-18(23)19(24)10-16)11-21(26-22)28-6-7-31-20(12-28)15(3)30;1-10-7-11(2)27(26-10)19-24-17(22-12(3)13(4)28)9-18(25-19)23-14-5-6-15(20)16(21)8-14/h2*4-5,8,10-11,20,25H,6-7,9,12H2,1-3H3;4-5,8,10-11,20H,6-7,9,12H2,1-3H3;5-9,12H,1-4H3,(H2,22,23,24,25)/t2*20-;;/m10../s1.

What are the key properties of 3-[[6-(3,4-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;1-[4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholin-2-yl]ethanone;1-[(2R)-4-[6-[(2,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-2-yl]ethanone;1-[(2S)-4-[6-[(2,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-2-yl]ethanone?

3-[[6-(3,4-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;1-[4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholin-2-yl]ethanone;1-[(2R)-4-[6-[(2,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-2-yl]ethanone;1-[(2S)-4-[6-[(2,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-2-yl]ethanone has a molecular weight of 1666.80 g/mol, XLogP of 11.66, 21 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-(3,4-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;1-[4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholin-2-yl]ethanone;1-[(2R)-4-[6-[(2,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-2-yl]ethanone;1-[(2S)-4-[6-[(2,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-2-yl]ethanone is sourced from PubChem (CID 157341916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).