N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide

C26H31N9O2 — CID 58563415

About N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide

N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide (PubChem CID 58563415) has the molecular formula C26H31N9O2 and a molecular weight of 501.60 g/mol. Its IUPAC name is N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide
• PubChem CID: 58563415
• Molecular Formula: C26H31N9O2
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.26
• IUPAC Name: N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide
• SMILES: Cc1ncc(C(=O)Nc2cc(C(C)(C)C)no2)cc1-n1cc(-c2cncc(N3CCN(C)CC3)c2)nn1
• InChI: InChI=1S/C26H31N9O2/c1-17-22(11-19(14-28-17)25(36)29-24-12-23(31-37-24)26(2,3)4)35-16-21(30-32-35)18-10-20(15-27-13-18)34-8-6-33(5)7-9-34/h10-16H,6-9H2,1-5H3,(H,29,36)
• InChIKey: FLUQXXGVIRVGQU-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 118.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide (CID 58563415) is N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide is Cc1ncc(C(=O)Nc2cc(C(C)(C)C)no2)cc1-n1cc(-c2cncc(N3CCN(C)CC3)c2)nn1.

What is the InChIKey of N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide?

The InChIKey is FLUQXXGVIRVGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O2/c1-17-22(11-19(14-28-17)25(36)29-24-12-23(31-37-24)26(2,3)4)35-16-21(30-32-35)18-10-20(15-27-13-18)34-8-6-33(5)7-9-34/h10-16H,6-9H2,1-5H3,(H,29,36).

What are the key properties of N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide?

N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide has a molecular weight of 501.60 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 58563415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).