4-[[[5-[2-(4-tert-butylphenyl)-2-oxoethyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonamide

C25H27N5O3S — CID 58207132

IUPAC4-[[[5-[2-(4-tert-butylphenyl)-2-oxoethyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(C(=O)Cc2cc(NCc3ccc(S(N)(=O)=O)cc3)n3nccc3n2)cc1
InChIInChI=1S/C25H27N5O3S/c1-25(2,3)19-8-6-18(7-9-19)22(31)14-20-15-24(30-23(29-20)12-13-28-30)27-16-17-4-10-21(11-5-17)34(26,32)33/h4-13,15,27H,14,16H2,1-3H3,(H2,26,32,33)
InChIKeyDXYISDVWJUSMHJ-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.71
Rot. Bonds7

About 4-[[[5-[2-(4-tert-butylphenyl)-2-oxoethyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonamide

4-[[[5-[2-(4-tert-butylphenyl)-2-oxoethyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonamide (PubChem CID 58207132) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 4-[[[5-[2-(4-tert-butylphenyl)-2-oxoethyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[5-[2-(4-tert-butylphenyl)-2-oxoethyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonamide
PubChem CID58207132
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Name4-[[[5-[2-(4-tert-butylphenyl)-2-oxoethyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(C(=O)Cc2cc(NCc3ccc(S(N)(=O)=O)cc3)n3nccc3n2)cc1
InChIInChI=1S/C25H27N5O3S/c1-25(2,3)19-8-6-18(7-9-19)22(31)14-20-15-24(30-23(29-20)12-13-28-30)27-16-17-4-10-21(11-5-17)34(26,32)33/h4-13,15,27H,14,16H2,1-3H3,(H2,26,32,33)
InChIKeyDXYISDVWJUSMHJ-UHFFFAOYSA-N
XLogP3.71
TPSA119.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[2-(4-tert-butylphenyl)-2-oxoethyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[5-[2-(4-tert-butylphenyl)-2-oxoethyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonamide (CID 58207132) is 4-[[[5-[2-(4-tert-butylphenyl)-2-oxoethyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[5-[2-(4-tert-butylphenyl)-2-oxoethyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[5-[2-(4-tert-butylphenyl)-2-oxoethyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonamide is CC(C)(C)c1ccc(C(=O)Cc2cc(NCc3ccc(S(N)(=O)=O)cc3)n3nccc3n2)cc1.
What is the InChIKey of 4-[[[5-[2-(4-tert-butylphenyl)-2-oxoethyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonamide?
The InChIKey is DXYISDVWJUSMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-25(2,3)19-8-6-18(7-9-19)22(31)14-20-15-24(30-23(29-20)12-13-28-30)27-16-17-4-10-21(11-5-17)34(26,32)33/h4-13,15,27H,14,16H2,1-3H3,(H2,26,32,33).
What are the key properties of 4-[[[5-[2-(4-tert-butylphenyl)-2-oxoethyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonamide?
4-[[[5-[2-(4-tert-butylphenyl)-2-oxoethyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonamide has a molecular weight of 477.59 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-[2-(4-tert-butylphenyl)-2-oxoethyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 58207132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).