[2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;oxirane

C24H30FN7O3 — CID 87536142

About [2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;oxirane

[2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;oxirane (PubChem CID 87536142) has the molecular formula C24H30FN7O3 and a molecular weight of 483.55 g/mol. Its IUPAC name is [2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;oxirane.

Molecular Properties

• Compound Name: [2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;oxirane
• PubChem CID: 87536142
• Molecular Formula: C24H30FN7O3
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.24
• IUPAC Name: [2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;oxirane
• SMILES: C1CO1.CN(C)CC(OC(=O)N1Cc2c(Nc3ncncc3F)n[nH]c2C1(C)C)c1ccccc1
• InChI: InChI=1S/C22H26FN7O2.C2H4O/c1-22(2)18-15(19(28-27-18)26-20-16(23)10-24-13-25-20)11-30(22)21(31)32-17(12-29(3)4)14-8-6-5-7-9-14;1-2-3-1/h5-10,13,17H,11-12H2,1-4H3,(H2,24,25,26,27,28);1-2H2
• InChIKey: OTNGPODBOLKCTL-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 111.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;oxirane?

The IUPAC name of [2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;oxirane (CID 87536142) is [2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;oxirane.

What is the SMILES notation for [2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;oxirane?

The canonical SMILES for [2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;oxirane is C1CO1.CN(C)CC(OC(=O)N1Cc2c(Nc3ncncc3F)n[nH]c2C1(C)C)c1ccccc1.

What is the InChIKey of [2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;oxirane?

The InChIKey is OTNGPODBOLKCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O2.C2H4O/c1-22(2)18-15(19(28-27-18)26-20-16(23)10-24-13-25-20)11-30(22)21(31)32-17(12-29(3)4)14-8-6-5-7-9-14;1-2-3-1/h5-10,13,17H,11-12H2,1-4H3,(H2,24,25,26,27,28);1-2H2.

What are the key properties of [2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;oxirane?

[2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;oxirane has a molecular weight of 483.55 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;oxirane is sourced from PubChem (CID 87536142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).