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

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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).