2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2,4-dihydroxyphenyl)methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-one

C54H46F2N16O8 — CID 90103014

About 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2,4-dihydroxyphenyl)methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2,4-dihydroxyphenyl)methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 90103014) has the molecular formula C54H46F2N16O8 and a molecular weight of 1085.06 g/mol. Its IUPAC name is 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2,4-dihydroxyphenyl)methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2,4-dihydroxyphenyl)methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-one
• PubChem CID: 90103014
• Molecular Formula: C54H46F2N16O8
• Molecular Weight: 1085.06 g/mol
• Exact Mass: 1084.37
• IUPAC Name: 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2,4-dihydroxyphenyl)methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-one
• SMILES: COc1ccc(Cn2c(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)nn3ccc(C)c3c2=O)c(OC)c1.Cc1ccn2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(Cc3ccc(O)cc3O)c(=O)c12
• InChI: InChI=1S/C28H25FN8O4.C26H21FN8O4/c1-15-6-7-36-25(15)28(39)35(12-16-4-5-20(40-2)11-21(16)41-3)22(33-36)13-37-27-23(26(30)31-14-32-27)24(34-37)17-8-18(29)10-19(38)9-17;1-13-4-5-34-23(13)26(39)33(10-14-2-3-17(36)9-19(14)38)20(31-34)11-35-25-21(24(28)29-12-30-25)22(32-35)15-6-16(27)8-18(37)7-15/h4-11,14,38H,12-13H2,1-3H3,(H2,30,31,32);2-9,12,36-38H,10-11H2,1H3,(H2,28,29,30)
• InChIKey: UIBKNZZIKBAJMC-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 317.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1085.06
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2,4-dihydroxyphenyl)methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-one?

The IUPAC name of 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2,4-dihydroxyphenyl)methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 90103014) is 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2,4-dihydroxyphenyl)methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-one.

What is the SMILES notation for 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2,4-dihydroxyphenyl)methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2,4-dihydroxyphenyl)methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-one is COc1ccc(Cn2c(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)nn3ccc(C)c3c2=O)c(OC)c1.Cc1ccn2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(Cc3ccc(O)cc3O)c(=O)c12.

What is the InChIKey of 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2,4-dihydroxyphenyl)methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-one?

The InChIKey is UIBKNZZIKBAJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN8O4.C26H21FN8O4/c1-15-6-7-36-25(15)28(39)35(12-16-4-5-20(40-2)11-21(16)41-3)22(33-36)13-37-27-23(26(30)31-14-32-27)24(34-37)17-8-18(29)10-19(38)9-17;1-13-4-5-34-23(13)26(39)33(10-14-2-3-17(36)9-19(14)38)20(31-34)11-35-25-21(24(28)29-12-30-25)22(32-35)15-6-16(27)8-18(37)7-15/h4-11,14,38H,12-13H2,1-3H3,(H2,30,31,32);2-9,12,36-38H,10-11H2,1H3,(H2,28,29,30).

What are the key properties of 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2,4-dihydroxyphenyl)methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-one?

2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2,4-dihydroxyphenyl)methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 1085.06 g/mol, XLogP of 5.70, 12 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2,4-dihydroxyphenyl)methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 90103014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).