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

C22H28N6O4S2 — CID 58169313

IUPAC2-[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]ethyl acetate
SMILESCC(=O)OCCc1cnc(-c2ccc(S(=O)(=O)NC(C)(C)C)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=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)
InChIKeyCCXSMMULLHBPHG-UHFFFAOYSA-N
MW504.64 g/mol
LogP3.73
Rot. Bonds9

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 Name2-[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]ethyl acetate
PubChem CID58169313
Molecular FormulaC22H28N6O4S2
Molecular Weight504.64 g/mol
Exact Mass504.16
IUPAC Name2-[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]ethyl acetate
SMILESCC(=O)OCCc1cnc(-c2ccc(S(=O)(=O)NC(C)(C)C)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=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)
InChIKeyCCXSMMULLHBPHG-UHFFFAOYSA-N
XLogP3.73
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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).