2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid

C19H22N6O4S2 — CID 90230196

IUPAC2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)cc(C(=O)O)n2)s1
InChIInChI=1S/C19H22N6O4S2/c1-19(2,3)25-31(28,29)16-7-6-13(30-16)17-20-12(18(26)27)9-14(22-17)21-15-8-11(23-24-15)10-4-5-10/h6-10,25H,4-5H2,1-3H3,(H,26,27)(H2,20,21,22,23,24)
InChIKeyNEZPBKNSKCPWPD-UHFFFAOYSA-N
MW462.56 g/mol
LogP3.32
Rot. Bonds7

About 2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid

2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid (PubChem CID 90230196) has the molecular formula C19H22N6O4S2 and a molecular weight of 462.56 g/mol. Its IUPAC name is 2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid
PubChem CID90230196
Molecular FormulaC19H22N6O4S2
Molecular Weight462.56 g/mol
Exact Mass462.11
IUPAC Name2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)cc(C(=O)O)n2)s1
InChIInChI=1S/C19H22N6O4S2/c1-19(2,3)25-31(28,29)16-7-6-13(30-16)17-20-12(18(26)27)9-14(22-17)21-15-8-11(23-24-15)10-4-5-10/h6-10,25H,4-5H2,1-3H3,(H,26,27)(H2,20,21,22,23,24)
InChIKeyNEZPBKNSKCPWPD-UHFFFAOYSA-N
XLogP3.32
TPSA149.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid (CID 90230196) is 2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid is CC(C)(C)NS(=O)(=O)c1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)cc(C(=O)O)n2)s1.
What is the InChIKey of 2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid?
The InChIKey is NEZPBKNSKCPWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4S2/c1-19(2,3)25-31(28,29)16-7-6-13(30-16)17-20-12(18(26)27)9-14(22-17)21-15-8-11(23-24-15)10-4-5-10/h6-10,25H,4-5H2,1-3H3,(H,26,27)(H2,20,21,22,23,24).
What are the key properties of 2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid?
2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid has a molecular weight of 462.56 g/mol, XLogP of 3.32, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 90230196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).