[1-(2-ethyl-5-fluoropyrimidin-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazin-1-yl]methanone

C24H36FN7O2 — CID 150231939

About [1-(2-ethyl-5-fluoropyrimidin-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazin-1-yl]methanone

[1-(2-ethyl-5-fluoropyrimidin-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazin-1-yl]methanone (PubChem CID 150231939) has the molecular formula C24H36FN7O2 and a molecular weight of 473.60 g/mol. Its IUPAC name is [1-(2-ethyl-5-fluoropyrimidin-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-(2-ethyl-5-fluoropyrimidin-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazin-1-yl]methanone
• PubChem CID: 150231939
• Molecular Formula: C24H36FN7O2
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.29
• IUPAC Name: [1-(2-ethyl-5-fluoropyrimidin-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazin-1-yl]methanone
• SMILES: CCc1ncc(F)c(-n2ncc3c2C(C)(C)N(C(=O)N2C[C@@H](C)N(CCCOC)C[C@@H]2C)C3)n1
• InChI: InChI=1S/C24H36FN7O2/c1-7-20-26-12-19(25)22(28-20)32-21-18(11-27-32)15-31(24(21,4)5)23(33)30-14-16(2)29(13-17(30)3)9-8-10-34-6/h11-12,16-17H,7-10,13-15H2,1-6H3/t16-,17+/m1/s1
• InChIKey: FVRBTHPAUPYHTR-SJORKVTESA-N
• XLogP: 2.97
• TPSA: 79.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [1-(2-ethyl-5-fluoropyrimidin-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazin-1-yl]methanone (CID 150231939) is [1-(2-ethyl-5-fluoropyrimidin-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazin-1-yl]methanone.

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

The canonical SMILES for [1-(2-ethyl-5-fluoropyrimidin-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazin-1-yl]methanone is CCc1ncc(F)c(-n2ncc3c2C(C)(C)N(C(=O)N2C[C@@H](C)N(CCCOC)C[C@@H]2C)C3)n1.

What is the InChIKey of [1-(2-ethyl-5-fluoropyrimidin-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazin-1-yl]methanone?

The InChIKey is FVRBTHPAUPYHTR-SJORKVTESA-N. The full InChI is InChI=1S/C24H36FN7O2/c1-7-20-26-12-19(25)22(28-20)32-21-18(11-27-32)15-31(24(21,4)5)23(33)30-14-16(2)29(13-17(30)3)9-8-10-34-6/h11-12,16-17H,7-10,13-15H2,1-6H3/t16-,17+/m1/s1.

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

[1-(2-ethyl-5-fluoropyrimidin-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 473.60 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-ethyl-5-fluoropyrimidin-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 150231939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).