2-[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]ethyl acetate

C22H28N6O4S2 — CID 58169313

About 2-[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]ethyl acetate

2-[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]ethyl acetate (PubChem CID 58169313) has the molecular formula C22H28N6O4S2 and a molecular weight of 504.64 g/mol. Its IUPAC name is 2-[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]ethyl acetate.

Molecular Properties

• Compound Name: 2-[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]ethyl acetate
• PubChem CID: 58169313
• Molecular Formula: C22H28N6O4S2
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.16
• IUPAC Name: 2-[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]ethyl acetate
• SMILES: CC(=O)OCCc1cnc(-c2ccc(S(=O)(=O)NC(C)(C)C)s2)nc1Nc1cc(C2CC2)[nH]n1
• InChI: InChI=1S/C22H28N6O4S2/c1-13(29)32-10-9-15-12-23-21(17-7-8-19(33-17)34(30,31)28-22(2,3)4)25-20(15)24-18-11-16(26-27-18)14-5-6-14/h7-8,11-12,14,28H,5-6,9-10H2,1-4H3,(H2,23,24,25,26,27)
• InChIKey: CCXSMMULLHBPHG-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 138.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]ethyl acetate?

The IUPAC name of 2-[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]ethyl acetate (CID 58169313) is 2-[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]ethyl acetate.

What is the SMILES notation for 2-[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]ethyl acetate?

The canonical SMILES for 2-[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]ethyl acetate is CC(=O)OCCc1cnc(-c2ccc(S(=O)(=O)NC(C)(C)C)s2)nc1Nc1cc(C2CC2)[nH]n1.

What is the InChIKey of 2-[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]ethyl acetate?

The InChIKey is CCXSMMULLHBPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4S2/c1-13(29)32-10-9-15-12-23-21(17-7-8-19(33-17)34(30,31)28-22(2,3)4)25-20(15)24-18-11-16(26-27-18)14-5-6-14/h7-8,11-12,14,28H,5-6,9-10H2,1-4H3,(H2,23,24,25,26,27).

What are the key properties of 2-[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]ethyl acetate?

2-[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]ethyl acetate has a molecular weight of 504.64 g/mol, XLogP of 3.73, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]ethyl acetate is sourced from PubChem (CID 58169313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).