ethyl 3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-methylbenzoate

C29H25FN8O3 — CID 90344995

About ethyl 3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-methylbenzoate

ethyl 3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-methylbenzoate (PubChem CID 90344995) has the molecular formula C29H25FN8O3 and a molecular weight of 552.57 g/mol. Its IUPAC name is ethyl 3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-methylbenzoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-methylbenzoate
• PubChem CID: 90344995
• Molecular Formula: C29H25FN8O3
• Molecular Weight: 552.57 g/mol
• Exact Mass: 552.20
• IUPAC Name: ethyl 3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-methylbenzoate
• SMILES: CCOC(=O)c1cc(C)cc(-c2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)nn3ccc(C)c23)c1
• InChI: InChI=1S/C29H25FN8O3/c1-4-41-29(40)19-8-15(2)7-17(9-19)25-26-16(3)5-6-37(26)35-22(34-25)13-38-28-23(27(31)32-14-33-28)24(36-38)18-10-20(30)12-21(39)11-18/h5-12,14,39H,4,13H2,1-3H3,(H2,31,32,33)
• InChIKey: FGEXTHZFLUIKNS-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 146.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.57
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-methylbenzoate (CID 90344995) is ethyl 3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-methylbenzoate.

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

The canonical SMILES for ethyl 3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-methylbenzoate is CCOC(=O)c1cc(C)cc(-c2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)nn3ccc(C)c23)c1.

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

The InChIKey is FGEXTHZFLUIKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN8O3/c1-4-41-29(40)19-8-15(2)7-17(9-19)25-26-16(3)5-6-37(26)35-22(34-25)13-38-28-23(27(31)32-14-33-28)24(36-38)18-10-20(30)12-21(39)11-18/h5-12,14,39H,4,13H2,1-3H3,(H2,31,32,33).

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

ethyl 3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-methylbenzoate has a molecular weight of 552.57 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-methylbenzoate is sourced from PubChem (CID 90344995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).