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

C24H27N7O2S — CID 59474187

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

[(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 59474187) has the molecular formula C24H27N7O2S and a molecular weight of 477.59 g/mol. Its IUPAC name is [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
• PubChem CID: 59474187
• Molecular Formula: C24H27N7O2S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.19
• IUPAC Name: [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
• SMILES: CN(C)C[C@@H](OC(=O)N1Cc2c(Nc3ncnc4sccc34)n[nH]c2C1(C)C)c1ccccc1
• InChI: InChI=1S/C24H27N7O2S/c1-24(2)19-17(21(29-28-19)27-20-16-10-11-34-22(16)26-14-25-20)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)/t18-/m1/s1
• InChIKey: XXKGDIQXCWLQED-GOSISDBHSA-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 [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?

The IUPAC name of [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (CID 59474187) is [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

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

The canonical SMILES for [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is CN(C)C[C@@H](OC(=O)N1Cc2c(Nc3ncnc4sccc34)n[nH]c2C1(C)C)c1ccccc1.

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

The InChIKey is XXKGDIQXCWLQED-GOSISDBHSA-N. The full InChI is InChI=1S/C24H27N7O2S/c1-24(2)19-17(21(29-28-19)27-20-16-10-11-34-22(16)26-14-25-20)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)/t18-/m1/s1.

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

[(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(thieno[2,3-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 [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 59474187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).