2-[5,7-dimethyl-2-[4-(methylsulfanylmethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide

C22H28N4O2S — CID 71181881

IUPAC2-[5,7-dimethyl-2-[4-(methylsulfanylmethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cc1c(-c2ccc(OCSC)cc2)nn2c(C)cc(C)nc12
InChIInChI=1S/C22H28N4O2S/c1-6-25(7-2)20(27)13-19-21(17-8-10-18(11-9-17)28-14-29-5)24-26-16(4)12-15(3)23-22(19)26/h8-12H,6-7,13-14H2,1-5H3
InChIKeyIENKYDMICXBWDF-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.12
Rot. Bonds8

About 2-[5,7-dimethyl-2-[4-(methylsulfanylmethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide

2-[5,7-dimethyl-2-[4-(methylsulfanylmethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide (PubChem CID 71181881) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-[5,7-dimethyl-2-[4-(methylsulfanylmethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[5,7-dimethyl-2-[4-(methylsulfanylmethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide
PubChem CID71181881
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name2-[5,7-dimethyl-2-[4-(methylsulfanylmethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cc1c(-c2ccc(OCSC)cc2)nn2c(C)cc(C)nc12
InChIInChI=1S/C22H28N4O2S/c1-6-25(7-2)20(27)13-19-21(17-8-10-18(11-9-17)28-14-29-5)24-26-16(4)12-15(3)23-22(19)26/h8-12H,6-7,13-14H2,1-5H3
InChIKeyIENKYDMICXBWDF-UHFFFAOYSA-N
XLogP4.12
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[5,7-dimethyl-2-[4-(methylsulfanylmethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5,7-dimethyl-2-[4-(methylsulfanylmethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[5,7-dimethyl-2-[4-(methylsulfanylmethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide (CID 71181881) is 2-[5,7-dimethyl-2-[4-(methylsulfanylmethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[5,7-dimethyl-2-[4-(methylsulfanylmethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[5,7-dimethyl-2-[4-(methylsulfanylmethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide is CCN(CC)C(=O)Cc1c(-c2ccc(OCSC)cc2)nn2c(C)cc(C)nc12.
What is the InChIKey of 2-[5,7-dimethyl-2-[4-(methylsulfanylmethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide?
The InChIKey is IENKYDMICXBWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-6-25(7-2)20(27)13-19-21(17-8-10-18(11-9-17)28-14-29-5)24-26-16(4)12-15(3)23-22(19)26/h8-12H,6-7,13-14H2,1-5H3.
What are the key properties of 2-[5,7-dimethyl-2-[4-(methylsulfanylmethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide?
2-[5,7-dimethyl-2-[4-(methylsulfanylmethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide has a molecular weight of 412.56 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,7-dimethyl-2-[4-(methylsulfanylmethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide is sourced from PubChem (CID 71181881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).