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

C23H24N8O — CID 98776744

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

N-benzyl-3-[(2S)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 98776744) has the molecular formula C23H24N8O and a molecular weight of 428.50 g/mol. Its IUPAC name is N-benzyl-3-[(2S)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-3-[(2S)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• PubChem CID: 98776744
• Molecular Formula: C23H24N8O
• Molecular Weight: 428.50 g/mol
• Exact Mass: 428.21
• IUPAC Name: N-benzyl-3-[(2S)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• SMILES: CN1CCN(c2ncccn2)C[C@H]1c1nnc2ccc(C(=O)NCc3ccccc3)cn12
• InChI: InChI=1S/C23H24N8O/c1-29-12-13-30(23-24-10-5-11-25-23)16-19(29)21-28-27-20-9-8-18(15-31(20)21)22(32)26-14-17-6-3-2-4-7-17/h2-11,15,19H,12-14,16H2,1H3,(H,26,32)/t19-/m0/s1
• InChIKey: DDGCOJDNZQAEGP-IBGZPJMESA-N
• XLogP: 1.94
• TPSA: 91.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.50
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-benzyl-3-[(2S)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 98776744) is N-benzyl-3-[(2S)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

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

The canonical SMILES for N-benzyl-3-[(2S)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is CN1CCN(c2ncccn2)C[C@H]1c1nnc2ccc(C(=O)NCc3ccccc3)cn12.

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

The InChIKey is DDGCOJDNZQAEGP-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24N8O/c1-29-12-13-30(23-24-10-5-11-25-23)16-19(29)21-28-27-20-9-8-18(15-31(20)21)22(32)26-14-17-6-3-2-4-7-17/h2-11,15,19H,12-14,16H2,1H3,(H,26,32)/t19-/m0/s1.

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

N-benzyl-3-[(2S)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 428.50 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-[(2S)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 98776744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).