ethyl 7-amino-2-anilino-3-(1,3-benzothiazol-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylate

C22H18N6O2S — CID 155807509

IUPACethyl 7-amino-2-anilino-3-(1,3-benzothiazol-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2c(-c3nc4ccccc4s3)c(Nc3ccccc3)nn2c1N
InChIInChI=1S/C22H18N6O2S/c1-2-30-22(29)14-12-24-20-17(21-26-15-10-6-7-11-16(15)31-21)19(27-28(20)18(14)23)25-13-8-4-3-5-9-13/h3-12H,2,23H2,1H3,(H,25,27)
InChIKeyGMYBIAIMCXLUCS-UHFFFAOYSA-N
MW430.49 g/mol
LogP4.51
Rot. Bonds5

About ethyl 7-amino-2-anilino-3-(1,3-benzothiazol-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-amino-2-anilino-3-(1,3-benzothiazol-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 155807509) has the molecular formula C22H18N6O2S and a molecular weight of 430.49 g/mol. Its IUPAC name is ethyl 7-amino-2-anilino-3-(1,3-benzothiazol-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-amino-2-anilino-3-(1,3-benzothiazol-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID155807509
Molecular FormulaC22H18N6O2S
Molecular Weight430.49 g/mol
Exact Mass430.12
IUPAC Nameethyl 7-amino-2-anilino-3-(1,3-benzothiazol-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2c(-c3nc4ccccc4s3)c(Nc3ccccc3)nn2c1N
InChIInChI=1S/C22H18N6O2S/c1-2-30-22(29)14-12-24-20-17(21-26-15-10-6-7-11-16(15)31-21)19(27-28(20)18(14)23)25-13-8-4-3-5-9-13/h3-12H,2,23H2,1H3,(H,25,27)
InChIKeyGMYBIAIMCXLUCS-UHFFFAOYSA-N
XLogP4.51
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 7-amino-2-anilino-3-(1,3-benzothiazol-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

Ethyl 5-amino-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)pyrazole-4-carboxylate
CID 780661
ethyl 5-[({[4-ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-1-phenyl-1H-pyrazole-4-carboxylate
CID 2816323
2-anilino-N-(1,3-benzothiazol-2-yl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 46935217
N-(1,3-benzothiazol-6-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166190095
ethyl 5-{[(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino}-1-phenyl-1H-pyrazole-4-carboxylate
CID 1036925
ethyl 5-[(1E)-2-(dimethylamino)-1-azavinyl]-1-(2-methyl-6-phenylthiopheno[3,2-e]pyrimidin-4-yl)pyrazole-4-carboxylate
CID 9662892
ethyl 5-amino-1-(1,3-benzothiazol-2-yl)-1H-pyrazole-4-carboxylate
CID 687426
ethyl 5-amino-1-(6-phenylthieno[2,3-d]pyrimidin-4-yl)-1H-pyrazole-4-carboxylate
CID 1228647
Ethyl 4-amino-2-(benzothiazol-2-ylthiomethylthio)pyrimidine-5-carboxylate
CID 3730118
ethyl 1-(1,3-benzothiazol-2-yl)-5-[(E)-dimethylaminomethylideneamino]pyrazole-4-carboxylate
CID 9663917
2-anilino-N-(4-phenyl-1,3-thiazol-2-yl)-7-thiophen-3-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 139228922
2,2-Bis(1,3-benzothiazol-2-yl)-1-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)ethanone
CID 45911949

Frequently Asked Questions

What is the IUPAC name of ethyl 7-amino-2-anilino-3-(1,3-benzothiazol-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-amino-2-anilino-3-(1,3-benzothiazol-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 155807509) is ethyl 7-amino-2-anilino-3-(1,3-benzothiazol-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-amino-2-anilino-3-(1,3-benzothiazol-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-amino-2-anilino-3-(1,3-benzothiazol-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)c1cnc2c(-c3nc4ccccc4s3)c(Nc3ccccc3)nn2c1N.
What is the InChIKey of ethyl 7-amino-2-anilino-3-(1,3-benzothiazol-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is GMYBIAIMCXLUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2S/c1-2-30-22(29)14-12-24-20-17(21-26-15-10-6-7-11-16(15)31-21)19(27-28(20)18(14)23)25-13-8-4-3-5-9-13/h3-12H,2,23H2,1H3,(H,25,27).
What are the key properties of ethyl 7-amino-2-anilino-3-(1,3-benzothiazol-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-amino-2-anilino-3-(1,3-benzothiazol-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 430.49 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-amino-2-anilino-3-(1,3-benzothiazol-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 155807509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).