1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea

C23H31N9O4S — CID 46870269

About 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea

1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea (PubChem CID 46870269) has the molecular formula C23H31N9O4S and a molecular weight of 529.63 g/mol. Its IUPAC name is 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea.

Molecular Properties

• Compound Name: 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea
• PubChem CID: 46870269
• Molecular Formula: C23H31N9O4S
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.22
• IUPAC Name: 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea
• SMILES: CN1CCN(C(=O)CNC(=O)Nc2nc3ccc(-c4cncc(S(=O)(=O)NC(C)(C)C)c4)cn3n2)CC1
• InChI: InChI=1S/C23H31N9O4S/c1-23(2,3)29-37(35,36)18-11-17(12-24-13-18)16-5-6-19-26-21(28-32(19)15-16)27-22(34)25-14-20(33)31-9-7-30(4)8-10-31/h5-6,11-13,15,29H,7-10,14H2,1-4H3,(H2,25,27,28,34)
• InChIKey: HYIDZNMZGFEUTQ-UHFFFAOYSA-N
• XLogP: 0.76
• TPSA: 153.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea?

The IUPAC name of 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea (CID 46870269) is 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea.

What is the SMILES notation for 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea?

The canonical SMILES for 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea is CN1CCN(C(=O)CNC(=O)Nc2nc3ccc(-c4cncc(S(=O)(=O)NC(C)(C)C)c4)cn3n2)CC1.

What is the InChIKey of 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea?

The InChIKey is HYIDZNMZGFEUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N9O4S/c1-23(2,3)29-37(35,36)18-11-17(12-24-13-18)16-5-6-19-26-21(28-32(19)15-16)27-22(34)25-14-20(33)31-9-7-30(4)8-10-31/h5-6,11-13,15,29H,7-10,14H2,1-4H3,(H2,25,27,28,34).

What are the key properties of 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea?

1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea has a molecular weight of 529.63 g/mol, XLogP of 0.76, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea is sourced from PubChem (CID 46870269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).