ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate

C25H25N9O2 — CID 162650614

About ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 162650614) has the molecular formula C25H25N9O2 and a molecular weight of 483.54 g/mol. Its IUPAC name is ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
• PubChem CID: 162650614
• Molecular Formula: C25H25N9O2
• Molecular Weight: 483.54 g/mol
• Exact Mass: 483.21
• IUPAC Name: ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
• SMILES: CCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1N1CCN(c2cc(C)nc3ncnn23)CC1
• InChI: InChI=1S/C25H25N9O2/c1-3-36-24(35)20-14-26-23-19(15-28-33(23)18-7-5-4-6-8-18)22(20)32-11-9-31(10-12-32)21-13-17(2)30-25-27-16-29-34(21)25/h4-8,13-16H,3,9-12H2,1-2H3
• InChIKey: BACCRCXTBPNBJP-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 106.57 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.54
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?

The IUPAC name of ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 162650614) is ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.

What is the SMILES notation for ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?

The canonical SMILES for ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1N1CCN(c2cc(C)nc3ncnn23)CC1.

What is the InChIKey of ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?

The InChIKey is BACCRCXTBPNBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9O2/c1-3-36-24(35)20-14-26-23-19(15-28-33(23)18-7-5-4-6-8-18)22(20)32-11-9-31(10-12-32)21-13-17(2)30-25-27-16-29-34(21)25/h4-8,13-16H,3,9-12H2,1-2H3.

What are the key properties of ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?

ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 483.54 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 162650614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).