4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-(3,5-dimethylpyrazol-1-yl)-N-(2-fluoro-4-methylphenyl)pyrimidin-2-amine;6-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane;1-[4-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[(2-fluoro-4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone

C87H96F6N24O3 — CID 160974842

About 4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-(3,5-dimethylpyrazol-1-yl)-N-(2-fluoro-4-methylphenyl)pyrimidin-2-amine;6-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane;1-[4-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[(2-fluoro-4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone

4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-(3,5-dimethylpyrazol-1-yl)-N-(2-fluoro-4-methylphenyl)pyrimidin-2-amine;6-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane;1-[4-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[(2-fluoro-4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 160974842) has the molecular formula C87H96F6N24O3 and a molecular weight of 1639.88 g/mol. Its IUPAC name is 4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-(3,5-dimethylpyrazol-1-yl)-N-(2-fluoro-4-methylphenyl)pyrimidin-2-amine;6-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane;1-[4-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[(2-fluoro-4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-(3,5-dimethylpyrazol-1-yl)-N-(2-fluoro-4-methylphenyl)pyrimidin-2-amine;6-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane;1-[4-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[(2-fluoro-4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
• PubChem CID: 160974842
• Molecular Formula: C87H96F6N24O3
• Molecular Weight: 1639.88 g/mol
• Exact Mass: 1638.80
• IUPAC Name: 4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-(3,5-dimethylpyrazol-1-yl)-N-(2-fluoro-4-methylphenyl)pyrimidin-2-amine;6-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane;1-[4-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[(2-fluoro-4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2cc(-n3nc(C)cc3C)nc(Cc3ccc(F)cc3F)n2)CC1.CC(=O)N1CCN(c2cc(Cc3ccc(C)cc3F)nc(-n3nc(C)cc3C)n2)CC1.Cc1cc(C)n(-c2cc(N3CC4(COC4)C3)nc(Cc3ccc(F)cc3F)n2)n1.Cc1ccc(Nc2nc(N3C[C@H]4C[C@@H]3CN4)cc(-n3nc(C)cc3C)n2)c(F)c1
• InChI: InChI=1S/C23H27FN6O.C22H24F2N6O.C21H21F2N5O.C21H24FN7/c1-15-5-6-19(21(24)11-15)13-20-14-22(29-9-7-28(8-10-29)18(4)31)26-23(25-20)30-17(3)12-16(2)27-30;1-14-10-15(2)30(27-14)22-13-21(29-8-6-28(7-9-29)16(3)31)25-20(26-22)11-17-4-5-18(23)12-19(17)24;1-13-5-14(2)28(26-13)20-8-19(27-9-21(10-27)11-29-12-21)24-18(25-20)6-15-3-4-16(22)7-17(15)23;1-12-4-5-18(17(22)6-12)24-21-25-19(28-11-15-8-16(28)10-23-15)9-20(26-21)29-14(3)7-13(2)27-29/h5-6,11-12,14H,7-10,13H2,1-4H3;4-5,10,12-13H,6-9,11H2,1-3H3;3-5,7-8H,6,9-12H2,1-2H3;4-7,9,15-16,23H,8,10-11H2,1-3H3,(H,24,25,26)/t;;;15-,16-/m...1/s1
• InChIKey: SYSKXXWGJMXNDQ-HWQMRHDNSA-N
• XLogP: 11.81
• TPSA: 261.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1639.88
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-(3,5-dimethylpyrazol-1-yl)-N-(2-fluoro-4-methylphenyl)pyrimidin-2-amine;6-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane;1-[4-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[(2-fluoro-4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The IUPAC name of 4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-(3,5-dimethylpyrazol-1-yl)-N-(2-fluoro-4-methylphenyl)pyrimidin-2-amine;6-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane;1-[4-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[(2-fluoro-4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 160974842) is 4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-(3,5-dimethylpyrazol-1-yl)-N-(2-fluoro-4-methylphenyl)pyrimidin-2-amine;6-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane;1-[4-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[(2-fluoro-4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-(3,5-dimethylpyrazol-1-yl)-N-(2-fluoro-4-methylphenyl)pyrimidin-2-amine;6-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane;1-[4-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[(2-fluoro-4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-(3,5-dimethylpyrazol-1-yl)-N-(2-fluoro-4-methylphenyl)pyrimidin-2-amine;6-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane;1-[4-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[(2-fluoro-4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(-n3nc(C)cc3C)nc(Cc3ccc(F)cc3F)n2)CC1.CC(=O)N1CCN(c2cc(Cc3ccc(C)cc3F)nc(-n3nc(C)cc3C)n2)CC1.Cc1cc(C)n(-c2cc(N3CC4(COC4)C3)nc(Cc3ccc(F)cc3F)n2)n1.Cc1ccc(Nc2nc(N3C[C@H]4C[C@@H]3CN4)cc(-n3nc(C)cc3C)n2)c(F)c1.

What is the InChIKey of 4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-(3,5-dimethylpyrazol-1-yl)-N-(2-fluoro-4-methylphenyl)pyrimidin-2-amine;6-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane;1-[4-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[(2-fluoro-4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The InChIKey is SYSKXXWGJMXNDQ-HWQMRHDNSA-N. The full InChI is InChI=1S/C23H27FN6O.C22H24F2N6O.C21H21F2N5O.C21H24FN7/c1-15-5-6-19(21(24)11-15)13-20-14-22(29-9-7-28(8-10-29)18(4)31)26-23(25-20)30-17(3)12-16(2)27-30;1-14-10-15(2)30(27-14)22-13-21(29-8-6-28(7-9-29)16(3)31)25-20(26-22)11-17-4-5-18(23)12-19(17)24;1-13-5-14(2)28(26-13)20-8-19(27-9-21(10-27)11-29-12-21)24-18(25-20)6-15-3-4-16(22)7-17(15)23;1-12-4-5-18(17(22)6-12)24-21-25-19(28-11-15-8-16(28)10-23-15)9-20(26-21)29-14(3)7-13(2)27-29/h5-6,11-12,14H,7-10,13H2,1-4H3;4-5,10,12-13H,6-9,11H2,1-3H3;3-5,7-8H,6,9-12H2,1-2H3;4-7,9,15-16,23H,8,10-11H2,1-3H3,(H,24,25,26)/t;;;15-,16-/m...1/s1.

What are the key properties of 4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-(3,5-dimethylpyrazol-1-yl)-N-(2-fluoro-4-methylphenyl)pyrimidin-2-amine;6-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane;1-[4-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[(2-fluoro-4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone?

4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-(3,5-dimethylpyrazol-1-yl)-N-(2-fluoro-4-methylphenyl)pyrimidin-2-amine;6-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane;1-[4-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[(2-fluoro-4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 1639.88 g/mol, XLogP of 11.81, 16 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-(3,5-dimethylpyrazol-1-yl)-N-(2-fluoro-4-methylphenyl)pyrimidin-2-amine;6-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-oxa-6-azaspiro[3.3]heptane;1-[4-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-[(2-fluoro-4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 160974842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).