4-ethoxy-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide

C22H28N6O2S — CID 16902866

IUPAC4-ethoxy-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
SMILESCCOc1ccc(C(=O)NCCn2ncc3c(N4CCCC4)nc(SCC)nc32)cc1
InChIInChI=1S/C22H28N6O2S/c1-3-30-17-9-7-16(8-10-17)21(29)23-11-14-28-20-18(15-24-28)19(27-12-5-6-13-27)25-22(26-20)31-4-2/h7-10,15H,3-6,11-14H2,1-2H3,(H,23,29)
InChIKeyHBDLYWMACCLAPL-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.37
Rot. Bonds9

About 4-ethoxy-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide

4-ethoxy-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (PubChem CID 16902866) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is 4-ethoxy-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
PubChem CID16902866
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC Name4-ethoxy-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
SMILESCCOc1ccc(C(=O)NCCn2ncc3c(N4CCCC4)nc(SCC)nc32)cc1
InChIInChI=1S/C22H28N6O2S/c1-3-30-17-9-7-16(8-10-17)21(29)23-11-14-28-20-18(15-24-28)19(27-12-5-6-13-27)25-22(26-20)31-4-2/h7-10,15H,3-6,11-14H2,1-2H3,(H,23,29)
InChIKeyHBDLYWMACCLAPL-UHFFFAOYSA-N
XLogP3.37
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-ethoxy-N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16902718
4-ethoxy-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16901539
N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-fluorobenzamide
CID 16902879
N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 16902922
4-ethoxy-N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16901976
4-methyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16901676
N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16902830
N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 16902903
N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 16902755
N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 16903095
N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,4-dimethoxybenzamide
CID 16903020
N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2,3-dimethoxybenzamide
CID 16902871

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The IUPAC name of 4-ethoxy-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (CID 16902866) is 4-ethoxy-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.
What is the SMILES notation for 4-ethoxy-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The canonical SMILES for 4-ethoxy-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is CCOc1ccc(C(=O)NCCn2ncc3c(N4CCCC4)nc(SCC)nc32)cc1.
What is the InChIKey of 4-ethoxy-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The InChIKey is HBDLYWMACCLAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-3-30-17-9-7-16(8-10-17)21(29)23-11-14-28-20-18(15-24-28)19(27-12-5-6-13-27)25-22(26-20)31-4-2/h7-10,15H,3-6,11-14H2,1-2H3,(H,23,29).
What are the key properties of 4-ethoxy-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
4-ethoxy-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide has a molecular weight of 440.57 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is sourced from PubChem (CID 16902866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).