ethyl 4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C20H19F5N8O3 — CID 155314124

About ethyl 4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 155314124) has the molecular formula C20H19F5N8O3 and a molecular weight of 514.42 g/mol. Its IUPAC name is ethyl 4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
• PubChem CID: 155314124
• Molecular Formula: C20H19F5N8O3
• Molecular Weight: 514.42 g/mol
• Exact Mass: 514.15
• IUPAC Name: ethyl 4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1(C)C(=O)Nc2nc(-c3nc(CCC(F)(F)C(F)(F)F)nc4c3cnn4C)nc(N)c21
• InChI: InChI=1S/C20H19F5N8O3/c1-4-36-17(35)18(2)10-12(26)30-14(31-13(10)32-16(18)34)11-8-7-27-33(3)15(8)29-9(28-11)5-6-19(21,22)20(23,24)25/h7H,4-6H2,1-3H3,(H3,26,30,31,32,34)
• InChIKey: VVPMDNKQMNYWSB-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 150.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.42
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 155314124) is ethyl 4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)C1(C)C(=O)Nc2nc(-c3nc(CCC(F)(F)C(F)(F)F)nc4c3cnn4C)nc(N)c21.

What is the InChIKey of ethyl 4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

The InChIKey is VVPMDNKQMNYWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N8O3/c1-4-36-17(35)18(2)10-12(26)30-14(31-13(10)32-16(18)34)11-8-7-27-33(3)15(8)29-9(28-11)5-6-19(21,22)20(23,24)25/h7H,4-6H2,1-3H3,(H3,26,30,31,32,34).

What are the key properties of ethyl 4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

ethyl 4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 514.42 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 155314124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).