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

C21H32N6OS — CID 16902844

IUPAC3-cyclopentyl-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
SMILESCCSc1nc(N2CCCC2)c2cnn(CCNC(=O)CCC3CCCC3)c2n1
InChIInChI=1S/C21H32N6OS/c1-2-29-21-24-19(26-12-5-6-13-26)17-15-23-27(20(17)25-21)14-11-22-18(28)10-9-16-7-3-4-8-16/h15-16H,2-14H2,1H3,(H,22,28)
InChIKeyULTXORLTXSEUHC-UHFFFAOYSA-N
MW416.60 g/mol
LogP3.63
Rot. Bonds9

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

3-cyclopentyl-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide (PubChem CID 16902844) has the molecular formula C21H32N6OS and a molecular weight of 416.60 g/mol. Its IUPAC name is 3-cyclopentyl-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-cyclopentyl-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
PubChem CID16902844
Molecular FormulaC21H32N6OS
Molecular Weight416.60 g/mol
Exact Mass416.24
IUPAC Name3-cyclopentyl-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
SMILESCCSc1nc(N2CCCC2)c2cnn(CCNC(=O)CCC3CCCC3)c2n1
InChIInChI=1S/C21H32N6OS/c1-2-29-21-24-19(26-12-5-6-13-26)17-15-23-27(20(17)25-21)14-11-22-18(28)10-9-16-7-3-4-8-16/h15-16H,2-14H2,1H3,(H,22,28)
InChIKeyULTXORLTXSEUHC-UHFFFAOYSA-N
XLogP3.63
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.60
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide?
The IUPAC name of 3-cyclopentyl-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide (CID 16902844) is 3-cyclopentyl-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide.
What is the SMILES notation for 3-cyclopentyl-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide?
The canonical SMILES for 3-cyclopentyl-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide is CCSc1nc(N2CCCC2)c2cnn(CCNC(=O)CCC3CCCC3)c2n1.
What is the InChIKey of 3-cyclopentyl-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide?
The InChIKey is ULTXORLTXSEUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6OS/c1-2-29-21-24-19(26-12-5-6-13-26)17-15-23-27(20(17)25-21)14-11-22-18(28)10-9-16-7-3-4-8-16/h15-16H,2-14H2,1H3,(H,22,28).
What are the key properties of 3-cyclopentyl-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide?
3-cyclopentyl-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide has a molecular weight of 416.60 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide is sourced from PubChem (CID 16902844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).