3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C22H23N9O — CID 131654388

About 3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 131654388) has the molecular formula C22H23N9O and a molecular weight of 429.49 g/mol. Its IUPAC name is 3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• PubChem CID: 131654388
• Molecular Formula: C22H23N9O
• Molecular Weight: 429.49 g/mol
• Exact Mass: 429.20
• IUPAC Name: 3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• SMILES: CN1CCN(c2ncccn2)CC1c1nnc2ccc(C(=O)NCc3ccncc3)cn12
• InChI: InChI=1S/C22H23N9O/c1-29-11-12-30(22-24-7-2-8-25-22)15-18(29)20-28-27-19-4-3-17(14-31(19)20)21(32)26-13-16-5-9-23-10-6-16/h2-10,14,18H,11-13,15H2,1H3,(H,26,32)
• InChIKey: SSDDTWXFNYEKPK-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 104.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.49
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The IUPAC name of 3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 131654388) is 3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

What is the SMILES notation for 3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The canonical SMILES for 3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is CN1CCN(c2ncccn2)CC1c1nnc2ccc(C(=O)NCc3ccncc3)cn12.

What is the InChIKey of 3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The InChIKey is SSDDTWXFNYEKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N9O/c1-29-11-12-30(22-24-7-2-8-25-22)15-18(29)20-28-27-19-4-3-17(14-31(19)20)21(32)26-13-16-5-9-23-10-6-16/h2-10,14,18H,11-13,15H2,1H3,(H,26,32).

What are the key properties of 3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 429.49 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 131654388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).