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

C20H23FN6OS — CID 16902879

IUPACN-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-fluorobenzamide
SMILESCCSc1nc(N2CCCC2)c2cnn(CCNC(=O)c3ccc(F)cc3)c2n1
InChIInChI=1S/C20H23FN6OS/c1-2-29-20-24-17(26-10-3-4-11-26)16-13-23-27(18(16)25-20)12-9-22-19(28)14-5-7-15(21)8-6-14/h5-8,13H,2-4,9-12H2,1H3,(H,22,28)
InChIKeyUIDMVDGBTLUBHD-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.11
Rot. Bonds7

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

N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-fluorobenzamide (PubChem CID 16902879) has the molecular formula C20H23FN6OS and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-fluorobenzamide
PubChem CID16902879
Molecular FormulaC20H23FN6OS
Molecular Weight414.51 g/mol
Exact Mass414.16
IUPAC NameN-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-fluorobenzamide
SMILESCCSc1nc(N2CCCC2)c2cnn(CCNC(=O)c3ccc(F)cc3)c2n1
InChIInChI=1S/C20H23FN6OS/c1-2-29-20-24-17(26-10-3-4-11-26)16-13-23-27(18(16)25-20)12-9-22-19(28)14-5-7-15(21)8-6-14/h5-8,13H,2-4,9-12H2,1H3,(H,22,28)
InChIKeyUIDMVDGBTLUBHD-UHFFFAOYSA-N
XLogP3.11
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-fluorobenzamide?
The IUPAC name of N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-fluorobenzamide (CID 16902879) is N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-fluorobenzamide is CCSc1nc(N2CCCC2)c2cnn(CCNC(=O)c3ccc(F)cc3)c2n1.
What is the InChIKey of N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-fluorobenzamide?
The InChIKey is UIDMVDGBTLUBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6OS/c1-2-29-20-24-17(26-10-3-4-11-26)16-13-23-27(18(16)25-20)12-9-22-19(28)14-5-7-15(21)8-6-14/h5-8,13H,2-4,9-12H2,1H3,(H,22,28).
What are the key properties of N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-fluorobenzamide?
N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-fluorobenzamide has a molecular weight of 414.51 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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]-4-fluorobenzamide is sourced from PubChem (CID 16902879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).