[3-[[5-fluoro-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]methanone

C21H28F4N8O2 — CID 25159111

About [3-[[5-fluoro-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]methanone

[3-[[5-fluoro-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]methanone (PubChem CID 25159111) has the molecular formula C21H28F4N8O2 and a molecular weight of 500.50 g/mol. Its IUPAC name is [3-[[5-fluoro-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[[5-fluoro-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]methanone
• PubChem CID: 25159111
• Molecular Formula: C21H28F4N8O2
• Molecular Weight: 500.50 g/mol
• Exact Mass: 500.23
• IUPAC Name: [3-[[5-fluoro-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]methanone
• SMILES: C[C@@H]1CN(C(=O)N2Cc3c(Nc4nc(OCC(F)(F)F)ncc4F)n[nH]c3C2(C)C)[C@@H](C)CN1C
• InChI: InChI=1S/C21H28F4N8O2/c1-11-8-32(12(2)7-31(11)5)19(34)33-9-13-15(20(33,3)4)29-30-16(13)27-17-14(22)6-26-18(28-17)35-10-21(23,24)25/h6,11-12H,7-10H2,1-5H3,(H2,26,27,28,29,30)/t11-,12+/m1/s1
• InChIKey: CEOVOUHGBMXHLJ-NEPJUHHUSA-N
• XLogP: 3.22
• TPSA: 102.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.50
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[[5-fluoro-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]methanone?

The IUPAC name of [3-[[5-fluoro-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]methanone (CID 25159111) is [3-[[5-fluoro-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]methanone.

What is the SMILES notation for [3-[[5-fluoro-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]methanone?

The canonical SMILES for [3-[[5-fluoro-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]methanone is C[C@@H]1CN(C(=O)N2Cc3c(Nc4nc(OCC(F)(F)F)ncc4F)n[nH]c3C2(C)C)[C@@H](C)CN1C.

What is the InChIKey of [3-[[5-fluoro-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]methanone?

The InChIKey is CEOVOUHGBMXHLJ-NEPJUHHUSA-N. The full InChI is InChI=1S/C21H28F4N8O2/c1-11-8-32(12(2)7-31(11)5)19(34)33-9-13-15(20(33,3)4)29-30-16(13)27-17-14(22)6-26-18(28-17)35-10-21(23,24)25/h6,11-12H,7-10H2,1-5H3,(H2,26,27,28,29,30)/t11-,12+/m1/s1.

What are the key properties of [3-[[5-fluoro-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]methanone?

[3-[[5-fluoro-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]methanone has a molecular weight of 500.50 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-fluoro-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 25159111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).