ethyl 7-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylate

C22H26N6O4 — CID 135386181

IUPACethyl 7-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)n2nccc2n1
InChIInChI=1S/C22H26N6O4/c1-5-32-20(29)15-13-19(28-18(25-15)8-10-23-28)24-14-6-7-16-17(12-14)27(21(30)26(16)4)11-9-22(2,3)31/h6-8,10,12-13,24,31H,5,9,11H2,1-4H3
InChIKeyTWUPWGJIZKVDRP-UHFFFAOYSA-N
MW438.49 g/mol
LogP2.46
Rot. Bonds7

About ethyl 7-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylate

ethyl 7-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 135386181) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is ethyl 7-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID135386181
Molecular FormulaC22H26N6O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC Nameethyl 7-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)n2nccc2n1
InChIInChI=1S/C22H26N6O4/c1-5-32-20(29)15-13-19(28-18(25-15)8-10-23-28)24-14-6-7-16-17(12-14)27(21(30)26(16)4)11-9-22(2,3)31/h6-8,10,12-13,24,31H,5,9,11H2,1-4H3
InChIKeyTWUPWGJIZKVDRP-UHFFFAOYSA-N
XLogP2.46
TPSA115.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 7-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 135386181) is ethyl 7-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 7-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 7-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylate is CCOC(=O)c1cc(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)n2nccc2n1.
What is the InChIKey of ethyl 7-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is TWUPWGJIZKVDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4/c1-5-32-20(29)15-13-19(28-18(25-15)8-10-23-28)24-14-6-7-16-17(12-14)27(21(30)26(16)4)11-9-22(2,3)31/h6-8,10,12-13,24,31H,5,9,11H2,1-4H3.
What are the key properties of ethyl 7-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylate?
ethyl 7-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 438.49 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 135386181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).