[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)-2,4,5,5-tetramethylpiperazin-1-yl]methanone

C22H30F4N8O2 — CID 25159110

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)-2,4,5,5-tetramethylpiperazin-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)-2,4,5,5-tetramethylpiperazin-1-yl]methanone (PubChem CID 25159110) has the molecular formula C22H30F4N8O2 and a molecular weight of 514.53 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)-2,4,5,5-tetramethylpiperazin-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)-2,4,5,5-tetramethylpiperazin-1-yl]methanone
• PubChem CID: 25159110
• Molecular Formula: C22H30F4N8O2
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.24
• 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)-2,4,5,5-tetramethylpiperazin-1-yl]methanone
• SMILES: C[C@H]1CN(C)C(C)(C)CN1C(=O)N1Cc2c(Nc3nc(OCC(F)(F)F)ncc3F)n[nH]c2C1(C)C
• InChI: InChI=1S/C22H30F4N8O2/c1-12-8-32(6)20(2,3)10-33(12)19(35)34-9-13-15(21(34,4)5)30-31-16(13)28-17-14(23)7-27-18(29-17)36-11-22(24,25)26/h7,12H,8-11H2,1-6H3,(H2,27,28,29,30,31)/t12-/m0/s1
• InChIKey: DPRFHIQZBTUOOM-LBPRGKRZSA-N
• XLogP: 3.61
• TPSA: 102.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	3.61
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)-2,4,5,5-tetramethylpiperazin-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)-2,4,5,5-tetramethylpiperazin-1-yl]methanone (CID 25159110) 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)-2,4,5,5-tetramethylpiperazin-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)-2,4,5,5-tetramethylpiperazin-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)-2,4,5,5-tetramethylpiperazin-1-yl]methanone is C[C@H]1CN(C)C(C)(C)CN1C(=O)N1Cc2c(Nc3nc(OCC(F)(F)F)ncc3F)n[nH]c2C1(C)C.

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)-2,4,5,5-tetramethylpiperazin-1-yl]methanone?

The InChIKey is DPRFHIQZBTUOOM-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H30F4N8O2/c1-12-8-32(6)20(2,3)10-33(12)19(35)34-9-13-15(21(34,4)5)30-31-16(13)28-17-14(23)7-27-18(29-17)36-11-22(24,25)26/h7,12H,8-11H2,1-6H3,(H2,27,28,29,30,31)/t12-/m0/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)-2,4,5,5-tetramethylpiperazin-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)-2,4,5,5-tetramethylpiperazin-1-yl]methanone has a molecular weight of 514.53 g/mol, XLogP of 3.61, 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)-2,4,5,5-tetramethylpiperazin-1-yl]methanone is sourced from PubChem (CID 25159110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).