4-[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]piperazin-2-one

C23H21FN10O2 — CID 90345336

About 4-[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]piperazin-2-one

4-[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]piperazin-2-one (PubChem CID 90345336) has the molecular formula C23H21FN10O2 and a molecular weight of 488.49 g/mol. Its IUPAC name is 4-[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]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[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]piperazin-2-one
• PubChem CID: 90345336
• Molecular Formula: C23H21FN10O2
• Molecular Weight: 488.49 g/mol
• Exact Mass: 488.18
• IUPAC Name: 4-[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]piperazin-2-one
• SMILES: Cc1ccn2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)nc(N3CCNC(=O)C3)c12
• InChI: InChI=1S/C23H21FN10O2/c1-12-2-4-33-20(12)23(32-5-3-26-17(36)10-32)29-16(30-33)9-34-22-18(21(25)27-11-28-22)19(31-34)13-6-14(24)8-15(35)7-13/h2,4,6-8,11,35H,3,5,9-10H2,1H3,(H,26,36)(H2,25,27,28)
• InChIKey: LIBZEMJAAUQNPB-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 152.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.49
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[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]piperazin-2-one?

The IUPAC name of 4-[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]piperazin-2-one (CID 90345336) is 4-[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]piperazin-2-one.

What is the SMILES notation for 4-[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]piperazin-2-one?

The canonical SMILES for 4-[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]piperazin-2-one is Cc1ccn2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)nc(N3CCNC(=O)C3)c12.

What is the InChIKey of 4-[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]piperazin-2-one?

The InChIKey is LIBZEMJAAUQNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN10O2/c1-12-2-4-33-20(12)23(32-5-3-26-17(36)10-32)29-16(30-33)9-34-22-18(21(25)27-11-28-22)19(31-34)13-6-14(24)8-15(35)7-13/h2,4,6-8,11,35H,3,5,9-10H2,1H3,(H,26,36)(H2,25,27,28).

What are the key properties of 4-[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]piperazin-2-one?

4-[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]piperazin-2-one has a molecular weight of 488.49 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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]piperazin-2-one is sourced from PubChem (CID 90345336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).