[2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

C24H27N7O2S — CID 67008463

About [2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

[2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 67008463) has the molecular formula C24H27N7O2S and a molecular weight of 477.59 g/mol. Its IUPAC name is [2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
• PubChem CID: 67008463
• Molecular Formula: C24H27N7O2S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.19
• IUPAC Name: [2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
• SMILES: CN(C)CC(OC(=O)N1Cc2c(Nc3ncnc4ccsc34)n[nH]c2C1(C)C)c1ccccc1
• InChI: InChI=1S/C24H27N7O2S/c1-24(2)20-16(21(29-28-20)27-22-19-17(10-11-34-19)25-14-26-22)12-31(24)23(32)33-18(13-30(3)4)15-8-6-5-7-9-15/h5-11,14,18H,12-13H2,1-4H3,(H2,25,26,27,28,29)
• InChIKey: ZQEASDKTOHDZAN-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?

The IUPAC name of [2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (CID 67008463) is [2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

What is the SMILES notation for [2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?

The canonical SMILES for [2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is CN(C)CC(OC(=O)N1Cc2c(Nc3ncnc4ccsc34)n[nH]c2C1(C)C)c1ccccc1.

What is the InChIKey of [2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?

The InChIKey is ZQEASDKTOHDZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2S/c1-24(2)20-16(21(29-28-20)27-22-19-17(10-11-34-19)25-14-26-22)12-31(24)23(32)33-18(13-30(3)4)15-8-6-5-7-9-15/h5-11,14,18H,12-13H2,1-4H3,(H2,25,26,27,28,29).

What are the key properties of [2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?

[2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 477.59 g/mol, XLogP of 4.65, 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] 6,6-dimethyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 67008463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).