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

C22H33FN8O2 — CID 25155746

About [3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-5-(2-hydroxyethyl)-2,4-dimethylpiperazin-1-yl]methanone

[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-5-(2-hydroxyethyl)-2,4-dimethylpiperazin-1-yl]methanone (PubChem CID 25155746) has the molecular formula C22H33FN8O2 and a molecular weight of 460.56 g/mol. Its IUPAC name is [3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-5-(2-hydroxyethyl)-2,4-dimethylpiperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-5-(2-hydroxyethyl)-2,4-dimethylpiperazin-1-yl]methanone
• PubChem CID: 25155746
• Molecular Formula: C22H33FN8O2
• Molecular Weight: 460.56 g/mol
• Exact Mass: 460.27
• IUPAC Name: [3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-5-(2-hydroxyethyl)-2,4-dimethylpiperazin-1-yl]methanone
• SMILES: CCc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2CC(CCO)N(C)C[C@@H]2C)C3(C)C)n1
• InChI: InChI=1S/C22H33FN8O2/c1-6-17-24-9-16(23)20(25-17)26-19-15-12-31(22(3,4)18(15)27-28-19)21(33)30-11-14(7-8-32)29(5)10-13(30)2/h9,13-14,32H,6-8,10-12H2,1-5H3,(H2,24,25,26,27,28)/t13-,14?/m0/s1
• InChIKey: JCOPEUSHSHZFLP-LSLKUGRBSA-N
• XLogP: 2.20
• TPSA: 113.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.56
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-5-(2-hydroxyethyl)-2,4-dimethylpiperazin-1-yl]methanone?

The IUPAC name of [3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-5-(2-hydroxyethyl)-2,4-dimethylpiperazin-1-yl]methanone (CID 25155746) is [3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-5-(2-hydroxyethyl)-2,4-dimethylpiperazin-1-yl]methanone.

What is the SMILES notation for [3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-5-(2-hydroxyethyl)-2,4-dimethylpiperazin-1-yl]methanone?

The canonical SMILES for [3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-5-(2-hydroxyethyl)-2,4-dimethylpiperazin-1-yl]methanone is CCc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2CC(CCO)N(C)C[C@@H]2C)C3(C)C)n1.

What is the InChIKey of [3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-5-(2-hydroxyethyl)-2,4-dimethylpiperazin-1-yl]methanone?

The InChIKey is JCOPEUSHSHZFLP-LSLKUGRBSA-N. The full InChI is InChI=1S/C22H33FN8O2/c1-6-17-24-9-16(23)20(25-17)26-19-15-12-31(22(3,4)18(15)27-28-19)21(33)30-11-14(7-8-32)29(5)10-13(30)2/h9,13-14,32H,6-8,10-12H2,1-5H3,(H2,24,25,26,27,28)/t13-,14?/m0/s1.

What are the key properties of [3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-5-(2-hydroxyethyl)-2,4-dimethylpiperazin-1-yl]methanone?

[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-5-(2-hydroxyethyl)-2,4-dimethylpiperazin-1-yl]methanone has a molecular weight of 460.56 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-5-(2-hydroxyethyl)-2,4-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 25155746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).