N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2,3-dimethoxybenzamide

C22H28N6O3S — CID 16902871

IUPACN-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2,3-dimethoxybenzamide
SMILESCCSc1nc(N2CCCC2)c2cnn(CCNC(=O)c3cccc(OC)c3OC)c2n1
InChIInChI=1S/C22H28N6O3S/c1-4-32-22-25-19(27-11-5-6-12-27)16-14-24-28(20(16)26-22)13-10-23-21(29)15-8-7-9-17(30-2)18(15)31-3/h7-9,14H,4-6,10-13H2,1-3H3,(H,23,29)
InChIKeyRENHCOXFZJKGEX-UHFFFAOYSA-N
MW456.57 g/mol
LogP2.99
Rot. Bonds9

About N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2,3-dimethoxybenzamide

N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2,3-dimethoxybenzamide (PubChem CID 16902871) has the molecular formula C22H28N6O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2,3-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2,3-dimethoxybenzamide
PubChem CID16902871
Molecular FormulaC22H28N6O3S
Molecular Weight456.57 g/mol
Exact Mass456.19
IUPAC NameN-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2,3-dimethoxybenzamide
SMILESCCSc1nc(N2CCCC2)c2cnn(CCNC(=O)c3cccc(OC)c3OC)c2n1
InChIInChI=1S/C22H28N6O3S/c1-4-32-22-25-19(27-11-5-6-12-27)16-14-24-28(20(16)26-22)13-10-23-21(29)15-8-7-9-17(30-2)18(15)31-3/h7-9,14H,4-6,10-13H2,1-3H3,(H,23,29)
InChIKeyRENHCOXFZJKGEX-UHFFFAOYSA-N
XLogP2.99
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-methylsulfanylbenzamide
CID 16902818
2-(3,4-dimethoxyphenyl)-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16902933
2-ethoxy-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16903898
N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-fluorobenzamide
CID 16902879
methyl 2-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate
CID 16901795
N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-naphthalen-1-ylacetamide
CID 16902791
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-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16902866
2,6-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16903918
N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16902830
2-ethylsulfanyl-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16905165
2,4-dimethoxy-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16901687

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2,3-dimethoxybenzamide?
The IUPAC name of N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2,3-dimethoxybenzamide (CID 16902871) is N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2,3-dimethoxybenzamide.
What is the SMILES notation for N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2,3-dimethoxybenzamide?
The canonical SMILES for N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2,3-dimethoxybenzamide is CCSc1nc(N2CCCC2)c2cnn(CCNC(=O)c3cccc(OC)c3OC)c2n1.
What is the InChIKey of N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2,3-dimethoxybenzamide?
The InChIKey is RENHCOXFZJKGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3S/c1-4-32-22-25-19(27-11-5-6-12-27)16-14-24-28(20(16)26-22)13-10-23-21(29)15-8-7-9-17(30-2)18(15)31-3/h7-9,14H,4-6,10-13H2,1-3H3,(H,23,29).
What are the key properties of N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2,3-dimethoxybenzamide?
N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2,3-dimethoxybenzamide has a molecular weight of 456.57 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2,3-dimethoxybenzamide is sourced from PubChem (CID 16902871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).