4-amino-5-methoxy-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C18H17F5N8O2 — CID 118151341

About 4-amino-5-methoxy-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-5-methoxy-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 118151341) has the molecular formula C18H17F5N8O2 and a molecular weight of 472.38 g/mol. Its IUPAC name is 4-amino-5-methoxy-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-amino-5-methoxy-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 118151341
• Molecular Formula: C18H17F5N8O2
• Molecular Weight: 472.38 g/mol
• Exact Mass: 472.14
• IUPAC Name: 4-amino-5-methoxy-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: COC1(C)C(=O)Nc2nc(-c3nc(CCC(F)(F)C(F)(F)F)nc4c3cnn4C)nc(N)c21
• InChI: InChI=1S/C18H17F5N8O2/c1-16(33-3)9-11(24)28-13(29-12(9)30-15(16)32)10-7-6-25-31(2)14(7)27-8(26-10)4-5-17(19,20)18(21,22)23/h6H,4-5H2,1-3H3,(H3,24,28,29,30,32)
• InChIKey: JOUJRRSHZUAAOV-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 133.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.38
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-methoxy-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 118151341) is 4-amino-5-methoxy-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

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

The canonical SMILES for 4-amino-5-methoxy-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is COC1(C)C(=O)Nc2nc(-c3nc(CCC(F)(F)C(F)(F)F)nc4c3cnn4C)nc(N)c21.

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

The InChIKey is JOUJRRSHZUAAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5N8O2/c1-16(33-3)9-11(24)28-13(29-12(9)30-15(16)32)10-7-6-25-31(2)14(7)27-8(26-10)4-5-17(19,20)18(21,22)23/h6H,4-5H2,1-3H3,(H3,24,28,29,30,32).

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

4-amino-5-methoxy-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 472.38 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-methoxy-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 118151341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).