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

C23H26N8O2 — CID 59474178

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

[(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(2-cyanopyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 59474178) has the molecular formula C23H26N8O2 and a molecular weight of 446.52 g/mol. Its IUPAC name is [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(2-cyanopyrimidin-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-cyanopyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
• PubChem CID: 59474178
• Molecular Formula: C23H26N8O2
• Molecular Weight: 446.52 g/mol
• Exact Mass: 446.22
• IUPAC Name: [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(2-cyanopyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
• SMILES: CN(C)C[C@@H](OC(=O)N1Cc2c(Nc3ccnc(C#N)n3)n[nH]c2C1(C)C)c1ccccc1
• InChI: InChI=1S/C23H26N8O2/c1-23(2)20-16(21(29-28-20)27-18-10-11-25-19(12-24)26-18)13-31(23)22(32)33-17(14-30(3)4)15-8-6-5-7-9-15/h5-11,17H,13-14H2,1-4H3,(H2,25,26,27,28,29)/t17-/m1/s1
• InChIKey: UQHBHFFBUUMTEZ-QGZVFWFLSA-N
• XLogP: 3.31
• TPSA: 123.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.52
LogP ≤ 5	3.31
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-cyanopyrimidin-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-cyanopyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (CID 59474178) is [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(2-cyanopyrimidin-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-cyanopyrimidin-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-cyanopyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is CN(C)C[C@@H](OC(=O)N1Cc2c(Nc3ccnc(C#N)n3)n[nH]c2C1(C)C)c1ccccc1.

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

The InChIKey is UQHBHFFBUUMTEZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H26N8O2/c1-23(2)20-16(21(29-28-20)27-18-10-11-25-19(12-24)26-18)13-31(23)22(32)33-17(14-30(3)4)15-8-6-5-7-9-15/h5-11,17H,13-14H2,1-4H3,(H2,25,26,27,28,29)/t17-/m1/s1.

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

[(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(2-cyanopyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 446.52 g/mol, XLogP of 3.31, 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] 3-[(2-cyanopyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 59474178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).