6-(4-amino-7,7-dimethyl-5H-furo[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one

C27H29F4N7O3 — CID 169119331

About 6-(4-amino-7,7-dimethyl-5H-furo[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one

6-(4-amino-7,7-dimethyl-5H-furo[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 169119331) has the molecular formula C27H29F4N7O3 and a molecular weight of 575.57 g/mol. Its IUPAC name is 6-(4-amino-7,7-dimethyl-5H-furo[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 6-(4-amino-7,7-dimethyl-5H-furo[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 169119331
• Molecular Formula: C27H29F4N7O3
• Molecular Weight: 575.57 g/mol
• Exact Mass: 575.23
• IUPAC Name: 6-(4-amino-7,7-dimethyl-5H-furo[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: CCCCCn1ccc2cc(-c3nc(N)c4c(n3)C(C)(C)OC4)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C22H25FN4O2.C5H4F3N3O/c1-4-5-6-8-27-9-7-13-10-15(17(23)11-14(13)21(27)28)20-25-18-16(19(24)26-20)12-29-22(18,2)3;6-5(7,8)3-2(9)1-10-11-4(3)12/h7,9-11H,4-6,8,12H2,1-3H3,(H2,24,25,26);1H,(H3,9,11,12)
• InChIKey: VCLYNTIXOBLZCW-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 154.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.57
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-7,7-dimethyl-5H-furo[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 6-(4-amino-7,7-dimethyl-5H-furo[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 169119331) is 6-(4-amino-7,7-dimethyl-5H-furo[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 6-(4-amino-7,7-dimethyl-5H-furo[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 6-(4-amino-7,7-dimethyl-5H-furo[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is CCCCCn1ccc2cc(-c3nc(N)c4c(n3)C(C)(C)OC4)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 6-(4-amino-7,7-dimethyl-5H-furo[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is VCLYNTIXOBLZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2.C5H4F3N3O/c1-4-5-6-8-27-9-7-13-10-15(17(23)11-14(13)21(27)28)20-25-18-16(19(24)26-20)12-29-22(18,2)3;6-5(7,8)3-2(9)1-10-11-4(3)12/h7,9-11H,4-6,8,12H2,1-3H3,(H2,24,25,26);1H,(H3,9,11,12).

What are the key properties of 6-(4-amino-7,7-dimethyl-5H-furo[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?

6-(4-amino-7,7-dimethyl-5H-furo[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 575.57 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-amino-7,7-dimethyl-5H-furo[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 169119331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).