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

C23H30N6O3S — CID 16902933

IUPAC2-(3,4-dimethoxyphenyl)-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
SMILESCCSc1nc(N2CCCC2)c2cnn(CCNC(=O)Cc3ccc(OC)c(OC)c3)c2n1
InChIInChI=1S/C23H30N6O3S/c1-4-33-23-26-21(28-10-5-6-11-28)17-15-25-29(22(17)27-23)12-9-24-20(30)14-16-7-8-18(31-2)19(13-16)32-3/h7-8,13,15H,4-6,9-12,14H2,1-3H3,(H,24,30)
InChIKeyGSMDYPBOQPAKCX-UHFFFAOYSA-N
MW470.60 g/mol
LogP2.91
Rot. Bonds10

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

2-(3,4-dimethoxyphenyl)-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide (PubChem CID 16902933) has the molecular formula C23H30N6O3S and a molecular weight of 470.60 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
PubChem CID16902933
Molecular FormulaC23H30N6O3S
Molecular Weight470.60 g/mol
Exact Mass470.21
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
SMILESCCSc1nc(N2CCCC2)c2cnn(CCNC(=O)Cc3ccc(OC)c(OC)c3)c2n1
InChIInChI=1S/C23H30N6O3S/c1-4-33-23-26-21(28-10-5-6-11-28)17-15-25-29(22(17)27-23)12-9-24-20(30)14-16-7-8-18(31-2)19(13-16)32-3/h7-8,13,15H,4-6,9-12,14H2,1-3H3,(H,24,30)
InChIKeyGSMDYPBOQPAKCX-UHFFFAOYSA-N
XLogP2.91
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 16902922
N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16902830
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-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-naphthalen-1-ylacetamide
CID 16902791
N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 16903068
3,4-dimethoxy-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16905074
3-cyclopentyl-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16902844
N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-fluorobenzamide
CID 16902879
4-ethoxy-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16902866
N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16904005
4-ethoxy-N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16902718
2-chloro-N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16902705

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide (CID 16902933) is 2-(3,4-dimethoxyphenyl)-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide is CCSc1nc(N2CCCC2)c2cnn(CCNC(=O)Cc3ccc(OC)c(OC)c3)c2n1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide?
The InChIKey is GSMDYPBOQPAKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3S/c1-4-33-23-26-21(28-10-5-6-11-28)17-15-25-29(22(17)27-23)12-9-24-20(30)14-16-7-8-18(31-2)19(13-16)32-3/h7-8,13,15H,4-6,9-12,14H2,1-3H3,(H,24,30).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide?
2-(3,4-dimethoxyphenyl)-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide has a molecular weight of 470.60 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide is sourced from PubChem (CID 16902933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).