4-[5-[3-(butylsulfamoyl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide

C27H35N9O3S — CID 11512482

IUPAC4-[5-[3-(butylsulfamoyl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide
SMILESCCCCNS(=O)(=O)c1cccc(Nc2ncc3nnn(-c4ccc(C(=O)NCCN(CC)CC)cc4)c3n2)c1
InChIInChI=1S/C27H35N9O3S/c1-4-7-15-30-40(38,39)23-10-8-9-21(18-23)31-27-29-19-24-25(32-27)36(34-33-24)22-13-11-20(12-14-22)26(37)28-16-17-35(5-2)6-3/h8-14,18-19,30H,4-7,15-17H2,1-3H3,(H,28,37)(H,29,31,32)
InChIKeyCYNCLJCFWMAHQU-UHFFFAOYSA-N
MW565.70 g/mol
LogP3.10
Rot. Bonds14

About 4-[5-[3-(butylsulfamoyl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide

4-[5-[3-(butylsulfamoyl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide (PubChem CID 11512482) has the molecular formula C27H35N9O3S and a molecular weight of 565.70 g/mol. Its IUPAC name is 4-[5-[3-(butylsulfamoyl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[5-[3-(butylsulfamoyl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide
PubChem CID11512482
Molecular FormulaC27H35N9O3S
Molecular Weight565.70 g/mol
Exact Mass565.26
IUPAC Name4-[5-[3-(butylsulfamoyl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide
SMILESCCCCNS(=O)(=O)c1cccc(Nc2ncc3nnn(-c4ccc(C(=O)NCCN(CC)CC)cc4)c3n2)c1
InChIInChI=1S/C27H35N9O3S/c1-4-7-15-30-40(38,39)23-10-8-9-21(18-23)31-27-29-19-24-25(32-27)36(34-33-24)22-13-11-20(12-14-22)26(37)28-16-17-35(5-2)6-3/h8-14,18-19,30H,4-7,15-17H2,1-3H3,(H,28,37)(H,29,31,32)
InChIKeyCYNCLJCFWMAHQU-UHFFFAOYSA-N
XLogP3.10
TPSA147.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.70
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(butylsulfamoyl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide?
The IUPAC name of 4-[5-[3-(butylsulfamoyl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide (CID 11512482) is 4-[5-[3-(butylsulfamoyl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide.
What is the SMILES notation for 4-[5-[3-(butylsulfamoyl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide?
The canonical SMILES for 4-[5-[3-(butylsulfamoyl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide is CCCCNS(=O)(=O)c1cccc(Nc2ncc3nnn(-c4ccc(C(=O)NCCN(CC)CC)cc4)c3n2)c1.
What is the InChIKey of 4-[5-[3-(butylsulfamoyl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide?
The InChIKey is CYNCLJCFWMAHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O3S/c1-4-7-15-30-40(38,39)23-10-8-9-21(18-23)31-27-29-19-24-25(32-27)36(34-33-24)22-13-11-20(12-14-22)26(37)28-16-17-35(5-2)6-3/h8-14,18-19,30H,4-7,15-17H2,1-3H3,(H,28,37)(H,29,31,32).
What are the key properties of 4-[5-[3-(butylsulfamoyl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide?
4-[5-[3-(butylsulfamoyl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide has a molecular weight of 565.70 g/mol, XLogP of 3.10, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(butylsulfamoyl)anilino]triazolo[4,5-d]pyrimidin-3-yl]-N-[2-(diethylamino)ethyl]benzamide is sourced from PubChem (CID 11512482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).