2-[[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one

C25H21N9O2 — CID 90103639

About 2-[[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 90103639) has the molecular formula C25H21N9O2 and a molecular weight of 479.50 g/mol. Its IUPAC name is 2-[[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 2-[[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
• PubChem CID: 90103639
• Molecular Formula: C25H21N9O2
• Molecular Weight: 479.50 g/mol
• Exact Mass: 479.18
• IUPAC Name: 2-[[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
• SMILES: CC(c1ccccc1)n1c(Cn2nc(-c3cncc(O)c3)c3c(N)ncnc32)nn2cccc2c1=O
• InChI: InChI=1S/C25H21N9O2/c1-15(16-6-3-2-4-7-16)34-20(30-32-9-5-8-19(32)25(34)36)13-33-24-21(23(26)28-14-29-24)22(31-33)17-10-18(35)12-27-11-17/h2-12,14-15,35H,13H2,1H3,(H2,26,28,29)
• InChIKey: QLRDBJSVVCTZQT-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 142.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.50
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?

The IUPAC name of 2-[[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 90103639) is 2-[[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one.

What is the SMILES notation for 2-[[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 2-[[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is CC(c1ccccc1)n1c(Cn2nc(-c3cncc(O)c3)c3c(N)ncnc32)nn2cccc2c1=O.

What is the InChIKey of 2-[[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?

The InChIKey is QLRDBJSVVCTZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N9O2/c1-15(16-6-3-2-4-7-16)34-20(30-32-9-5-8-19(32)25(34)36)13-33-24-21(23(26)28-14-29-24)22(31-33)17-10-18(35)12-27-11-17/h2-12,14-15,35H,13H2,1H3,(H2,26,28,29).

What are the key properties of 2-[[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?

2-[[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 479.50 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 90103639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).