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

C24H30FN7O3 — CID 59474168

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

[(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 59474168) has the molecular formula C24H30FN7O3 and a molecular weight of 483.55 g/mol. Its IUPAC name is [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
• PubChem CID: 59474168
• Molecular Formula: C24H30FN7O3
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.24
• IUPAC Name: [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
• SMILES: CCOc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)O[C@H](CN(C)C)c2ccccc2)C3(C)C)n1
• InChI: InChI=1S/C24H30FN7O3/c1-6-34-22-26-12-17(25)21(28-22)27-20-16-13-32(24(2,3)19(16)29-30-20)23(33)35-18(14-31(4)5)15-10-8-7-9-11-15/h7-12,18H,6,13-14H2,1-5H3,(H2,26,27,28,29,30)/t18-/m1/s1
• InChIKey: JUDTUVITIPZDFH-GOSISDBHSA-N
• XLogP: 3.97
• TPSA: 108.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (CID 59474168) is [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

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

The canonical SMILES for [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is CCOc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)O[C@H](CN(C)C)c2ccccc2)C3(C)C)n1.

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

The InChIKey is JUDTUVITIPZDFH-GOSISDBHSA-N. The full InChI is InChI=1S/C24H30FN7O3/c1-6-34-22-26-12-17(25)21(28-22)27-20-16-13-32(24(2,3)19(16)29-30-20)23(33)35-18(14-31(4)5)15-10-8-7-9-11-15/h7-12,18H,6,13-14H2,1-5H3,(H2,26,27,28,29,30)/t18-/m1/s1.

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

[(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 483.55 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 59474168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).