[(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(9-methylpurin-6-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

C24H29N9O2 — CID 59474200

About [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(9-methylpurin-6-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

[(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(9-methylpurin-6-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 59474200) has the molecular formula C24H29N9O2 and a molecular weight of 475.56 g/mol. Its IUPAC name is [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(9-methylpurin-6-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(9-methylpurin-6-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
• PubChem CID: 59474200
• Molecular Formula: C24H29N9O2
• Molecular Weight: 475.56 g/mol
• Exact Mass: 475.24
• IUPAC Name: [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(9-methylpurin-6-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
• SMILES: CN(C)C[C@@H](OC(=O)N1Cc2c(Nc3ncnc4c3ncn4C)n[nH]c2C1(C)C)c1ccccc1
• InChI: InChI=1S/C24H29N9O2/c1-24(2)19-16(20(30-29-19)28-21-18-22(26-13-25-21)32(5)14-27-18)11-33(24)23(34)35-17(12-31(3)4)15-9-7-6-8-10-15/h6-10,13-14,17H,11-12H2,1-5H3,(H2,25,26,28,29,30)/t17-/m1/s1
• InChIKey: IPZRNWVYAFZMLF-QGZVFWFLSA-N
• XLogP: 3.32
• TPSA: 117.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.56
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(9-methylpurin-6-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?

The IUPAC name of [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(9-methylpurin-6-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (CID 59474200) is [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(9-methylpurin-6-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

What is the SMILES notation for [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(9-methylpurin-6-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?

The canonical SMILES for [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(9-methylpurin-6-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is CN(C)C[C@@H](OC(=O)N1Cc2c(Nc3ncnc4c3ncn4C)n[nH]c2C1(C)C)c1ccccc1.

What is the InChIKey of [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(9-methylpurin-6-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?

The InChIKey is IPZRNWVYAFZMLF-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H29N9O2/c1-24(2)19-16(20(30-29-19)28-21-18-22(26-13-25-21)32(5)14-27-18)11-33(24)23(34)35-17(12-31(3)4)15-9-7-6-8-10-15/h6-10,13-14,17H,11-12H2,1-5H3,(H2,25,26,28,29,30)/t17-/m1/s1.

What are the key properties of [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(9-methylpurin-6-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?

[(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(9-methylpurin-6-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 475.56 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(9-methylpurin-6-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 59474200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).