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

C22H25N9O3S — CID 70682086

IUPAC1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-pyrazin-2-ylethyl)urea
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCc4cnccn4)nn3c2)c1
InChIInChI=1S/C22H25N9O3S/c1-22(2,3)30-35(33,34)18-10-16(11-24-13-18)15-4-5-19-27-20(29-31(19)14-15)28-21(32)26-7-6-17-12-23-8-9-25-17/h4-5,8-14,30H,6-7H2,1-3H3,(H2,26,28,29,32)
InChIKeyXXTRABUBNQCLAT-UHFFFAOYSA-N
MW495.57 g/mol
LogP2.02
Rot. Bonds7

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

1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-pyrazin-2-ylethyl)urea (PubChem CID 70682086) has the molecular formula C22H25N9O3S and a molecular weight of 495.57 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-pyrazin-2-ylethyl)urea.

Molecular Properties

Compound Name1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-pyrazin-2-ylethyl)urea
PubChem CID70682086
Molecular FormulaC22H25N9O3S
Molecular Weight495.57 g/mol
Exact Mass495.18
IUPAC Name1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-pyrazin-2-ylethyl)urea
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCc4cnccn4)nn3c2)c1
InChIInChI=1S/C22H25N9O3S/c1-22(2,3)30-35(33,34)18-10-16(11-24-13-18)15-4-5-19-27-20(29-31(19)14-15)28-21(32)26-7-6-17-12-23-8-9-25-17/h4-5,8-14,30H,6-7H2,1-3H3,(H2,26,28,29,32)
InChIKeyXXTRABUBNQCLAT-UHFFFAOYSA-N
XLogP2.02
TPSA156.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-pyrazin-2-ylethyl)urea?
The IUPAC name of 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-pyrazin-2-ylethyl)urea (CID 70682086) is 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-pyrazin-2-ylethyl)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-pyrazin-2-ylethyl)urea?
The canonical SMILES for 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-pyrazin-2-ylethyl)urea is CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCc4cnccn4)nn3c2)c1.
What is the InChIKey of 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-pyrazin-2-ylethyl)urea?
The InChIKey is XXTRABUBNQCLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N9O3S/c1-22(2,3)30-35(33,34)18-10-16(11-24-13-18)15-4-5-19-27-20(29-31(19)14-15)28-21(32)26-7-6-17-12-23-8-9-25-17/h4-5,8-14,30H,6-7H2,1-3H3,(H2,26,28,29,32).
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-pyrazin-2-ylethyl)urea?
1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-pyrazin-2-ylethyl)urea has a molecular weight of 495.57 g/mol, XLogP of 2.02, 7 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-pyrazin-2-ylethyl)urea is sourced from PubChem (CID 70682086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).