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

C20H22ClN7O3S — CID 16902899

IUPAC5-chloro-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-nitrobenzamide
SMILESCCSc1nc(N2CCCC2)c2cnn(CCNC(=O)c3cc(Cl)ccc3[N+](=O)[O-])c2n1
InChIInChI=1S/C20H22ClN7O3S/c1-2-32-20-24-17(26-8-3-4-9-26)15-12-23-27(18(15)25-20)10-7-22-19(29)14-11-13(21)5-6-16(14)28(30)31/h5-6,11-12H,2-4,7-10H2,1H3,(H,22,29)
InChIKeyQSJSEUCJQQSVKF-UHFFFAOYSA-N
MW475.96 g/mol
LogP3.53
Rot. Bonds8

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

5-chloro-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-nitrobenzamide (PubChem CID 16902899) has the molecular formula C20H22ClN7O3S and a molecular weight of 475.96 g/mol. Its IUPAC name is 5-chloro-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-nitrobenzamide
PubChem CID16902899
Molecular FormulaC20H22ClN7O3S
Molecular Weight475.96 g/mol
Exact Mass475.12
IUPAC Name5-chloro-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-nitrobenzamide
SMILESCCSc1nc(N2CCCC2)c2cnn(CCNC(=O)c3cc(Cl)ccc3[N+](=O)[O-])c2n1
InChIInChI=1S/C20H22ClN7O3S/c1-2-32-20-24-17(26-8-3-4-9-26)15-12-23-27(18(15)25-20)10-7-22-19(29)14-11-13(21)5-6-16(14)28(30)31/h5-6,11-12H,2-4,7-10H2,1H3,(H,22,29)
InChIKeyQSJSEUCJQQSVKF-UHFFFAOYSA-N
XLogP3.53
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.96
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-nitrobenzamide (CID 16902899) is 5-chloro-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-nitrobenzamide is CCSc1nc(N2CCCC2)c2cnn(CCNC(=O)c3cc(Cl)ccc3[N+](=O)[O-])c2n1.
What is the InChIKey of 5-chloro-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-nitrobenzamide?
The InChIKey is QSJSEUCJQQSVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O3S/c1-2-32-20-24-17(26-8-3-4-9-26)15-12-23-27(18(15)25-20)10-7-22-19(29)14-11-13(21)5-6-16(14)28(30)31/h5-6,11-12H,2-4,7-10H2,1H3,(H,22,29).
What are the key properties of 5-chloro-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-nitrobenzamide?
5-chloro-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-nitrobenzamide has a molecular weight of 475.96 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-nitrobenzamide is sourced from PubChem (CID 16902899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).