ethyl 1-[2-[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]oxyethyl]piperidine-4-carboxylate

C29H32FN9O4 — CID 90344799

About ethyl 1-[2-[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]oxyethyl]piperidine-4-carboxylate

ethyl 1-[2-[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]oxyethyl]piperidine-4-carboxylate (PubChem CID 90344799) has the molecular formula C29H32FN9O4 and a molecular weight of 589.63 g/mol. Its IUPAC name is ethyl 1-[2-[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]oxyethyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[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]oxyethyl]piperidine-4-carboxylate
• PubChem CID: 90344799
• Molecular Formula: C29H32FN9O4
• Molecular Weight: 589.63 g/mol
• Exact Mass: 589.26
• IUPAC Name: ethyl 1-[2-[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]oxyethyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(CCOc2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)nn3ccc(C)c23)CC1
• InChI: InChI=1S/C29H32FN9O4/c1-3-42-29(41)18-5-7-37(8-6-18)10-11-43-28-25-17(2)4-9-38(25)35-22(34-28)15-39-27-23(26(31)32-16-33-27)24(36-39)19-12-20(30)14-21(40)13-19/h4,9,12-14,16,18,40H,3,5-8,10-11,15H2,1-2H3,(H2,31,32,33)
• InChIKey: YGBZWNBTNYVXHT-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 158.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.63
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[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]oxyethyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[2-[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]oxyethyl]piperidine-4-carboxylate (CID 90344799) is ethyl 1-[2-[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]oxyethyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[2-[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]oxyethyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[2-[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]oxyethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CCOc2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)nn3ccc(C)c23)CC1.

What is the InChIKey of ethyl 1-[2-[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]oxyethyl]piperidine-4-carboxylate?

The InChIKey is YGBZWNBTNYVXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN9O4/c1-3-42-29(41)18-5-7-37(8-6-18)10-11-43-28-25-17(2)4-9-38(25)35-22(34-28)15-39-27-23(26(31)32-16-33-27)24(36-39)19-12-20(30)14-21(40)13-19/h4,9,12-14,16,18,40H,3,5-8,10-11,15H2,1-2H3,(H2,31,32,33).

What are the key properties of ethyl 1-[2-[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]oxyethyl]piperidine-4-carboxylate?

ethyl 1-[2-[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]oxyethyl]piperidine-4-carboxylate has a molecular weight of 589.63 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[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]oxyethyl]piperidine-4-carboxylate is sourced from PubChem (CID 90344799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).