[3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone

C22H34FN9O — CID 24875368

About [3-[[2-(ethylamino)-5-fluoropyrimidin-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-[[2-(ethylamino)-5-fluoropyrimidin-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 24875368) has the molecular formula C22H34FN9O and a molecular weight of 459.57 g/mol. Its IUPAC name is [3-[[2-(ethylamino)-5-fluoropyrimidin-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-[[2-(ethylamino)-5-fluoropyrimidin-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: 24875368
• Molecular Formula: C22H34FN9O
• Molecular Weight: 459.57 g/mol
• Exact Mass: 459.29
• IUPAC Name: [3-[[2-(ethylamino)-5-fluoropyrimidin-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: CCNc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2CC(C)(C)N(C)C[C@@H]2C)C3(C)C)n1
• InChI: InChI=1S/C22H34FN9O/c1-8-24-19-25-9-15(23)18(27-19)26-17-14-11-32(22(5,6)16(14)28-29-17)20(33)31-12-21(3,4)30(7)10-13(31)2/h9,13H,8,10-12H2,1-7H3,(H3,24,25,26,27,28,29)/t13-/m0/s1
• InChIKey: DOIUTSAXPOMBSB-ZDUSSCGKSA-N
• XLogP: 3.10
• TPSA: 105.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.57
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(ethylamino)-5-fluoropyrimidin-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-[[2-(ethylamino)-5-fluoropyrimidin-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 24875368) is [3-[[2-(ethylamino)-5-fluoropyrimidin-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-[[2-(ethylamino)-5-fluoropyrimidin-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-[[2-(ethylamino)-5-fluoropyrimidin-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 CCNc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2CC(C)(C)N(C)C[C@@H]2C)C3(C)C)n1.

What is the InChIKey of [3-[[2-(ethylamino)-5-fluoropyrimidin-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 DOIUTSAXPOMBSB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H34FN9O/c1-8-24-19-25-9-15(23)18(27-19)26-17-14-11-32(22(5,6)16(14)28-29-17)20(33)31-12-21(3,4)30(7)10-13(31)2/h9,13H,8,10-12H2,1-7H3,(H3,24,25,26,27,28,29)/t13-/m0/s1.

What are the key properties of [3-[[2-(ethylamino)-5-fluoropyrimidin-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-[[2-(ethylamino)-5-fluoropyrimidin-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 459.57 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-(ethylamino)-5-fluoropyrimidin-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 24875368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).