[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-[(4-hydroxyoxan-4-yl)methyl]-2,5-dimethylpiperazin-1-yl]methanone

C25H37FN8O3 — CID 59333921

About [3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-[(4-hydroxyoxan-4-yl)methyl]-2,5-dimethylpiperazin-1-yl]methanone

[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-[(4-hydroxyoxan-4-yl)methyl]-2,5-dimethylpiperazin-1-yl]methanone (PubChem CID 59333921) has the molecular formula C25H37FN8O3 and a molecular weight of 516.62 g/mol. Its IUPAC name is [3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-[(4-hydroxyoxan-4-yl)methyl]-2,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-[(4-hydroxyoxan-4-yl)methyl]-2,5-dimethylpiperazin-1-yl]methanone
• PubChem CID: 59333921
• Molecular Formula: C25H37FN8O3
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.30
• IUPAC Name: [3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-[(4-hydroxyoxan-4-yl)methyl]-2,5-dimethylpiperazin-1-yl]methanone
• SMILES: Cc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4(O)CCOCC4)C[C@@H]2C)C3(C)C)n1
• InChI: InChI=1S/C25H37FN8O3/c1-15-12-33(16(2)11-32(15)14-25(36)6-8-37-9-7-25)23(35)34-13-18-20(24(34,4)5)30-31-21(18)29-22-19(26)10-27-17(3)28-22/h10,15-16,36H,6-9,11-14H2,1-5H3,(H2,27,28,29,30,31)/t15-,16+/m1/s1
• InChIKey: QHPODLYCTXKTMR-CVEARBPZSA-N
• XLogP: 2.50
• TPSA: 122.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-[(4-hydroxyoxan-4-yl)methyl]-2,5-dimethylpiperazin-1-yl]methanone (CID 59333921) is [3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-[(4-hydroxyoxan-4-yl)methyl]-2,5-dimethylpiperazin-1-yl]methanone.

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

The canonical SMILES for [3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-[(4-hydroxyoxan-4-yl)methyl]-2,5-dimethylpiperazin-1-yl]methanone is Cc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4(O)CCOCC4)C[C@@H]2C)C3(C)C)n1.

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

The InChIKey is QHPODLYCTXKTMR-CVEARBPZSA-N. The full InChI is InChI=1S/C25H37FN8O3/c1-15-12-33(16(2)11-32(15)14-25(36)6-8-37-9-7-25)23(35)34-13-18-20(24(34,4)5)30-31-21(18)29-22-19(26)10-27-17(3)28-22/h10,15-16,36H,6-9,11-14H2,1-5H3,(H2,27,28,29,30,31)/t15-,16+/m1/s1.

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

[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-[(4-hydroxyoxan-4-yl)methyl]-2,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 516.62 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-[(4-hydroxyoxan-4-yl)methyl]-2,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 59333921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).