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

C20H22ClN7O3S — CID 16901573

IUPAC2-chloro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-nitrobenzamide
SMILESCSc1nc(N2CCCCC2)c2cnn(CCNC(=O)c3cc([N+](=O)[O-])ccc3Cl)c2n1
InChIInChI=1S/C20H22ClN7O3S/c1-32-20-24-17(26-8-3-2-4-9-26)15-12-23-27(18(15)25-20)10-7-22-19(29)14-11-13(28(30)31)5-6-16(14)21/h5-6,11-12H,2-4,7-10H2,1H3,(H,22,29)
InChIKeyJSEYYHCABCPIIS-UHFFFAOYSA-N
MW475.96 g/mol
LogP3.53
Rot. Bonds7

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

2-chloro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-nitrobenzamide (PubChem CID 16901573) has the molecular formula C20H22ClN7O3S and a molecular weight of 475.96 g/mol. Its IUPAC name is 2-chloro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-nitrobenzamide
PubChem CID16901573
Molecular FormulaC20H22ClN7O3S
Molecular Weight475.96 g/mol
Exact Mass475.12
IUPAC Name2-chloro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-nitrobenzamide
SMILESCSc1nc(N2CCCCC2)c2cnn(CCNC(=O)c3cc([N+](=O)[O-])ccc3Cl)c2n1
InChIInChI=1S/C20H22ClN7O3S/c1-32-20-24-17(26-8-3-2-4-9-26)15-12-23-27(18(15)25-20)10-7-22-19(29)14-11-13(28(30)31)5-6-16(14)21/h5-6,11-12H,2-4,7-10H2,1H3,(H,22,29)
InChIKeyJSEYYHCABCPIIS-UHFFFAOYSA-N
XLogP3.53
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
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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Related Compounds

2-chloro-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-nitrobenzamide
CID 16905392
4-nitro-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16905098
5-chloro-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-nitrobenzamide
CID 16902899
3-nitro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16904071
methyl 2-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate
CID 16901795
3,5-dimethyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16901677
2,4-dichloro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16904065
2,4-dimethoxy-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16901687
N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16901648
3-bromo-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16901702
N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-methylsulfanylbenzamide
CID 16902818
N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]furan-2-carboxamide
CID 16901769

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-nitrobenzamide (CID 16901573) is 2-chloro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-nitrobenzamide is CSc1nc(N2CCCCC2)c2cnn(CCNC(=O)c3cc([N+](=O)[O-])ccc3Cl)c2n1.
What is the InChIKey of 2-chloro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-nitrobenzamide?
The InChIKey is JSEYYHCABCPIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O3S/c1-32-20-24-17(26-8-3-2-4-9-26)15-12-23-27(18(15)25-20)10-7-22-19(29)14-11-13(28(30)31)5-6-16(14)21/h5-6,11-12H,2-4,7-10H2,1H3,(H,22,29).
What are the key properties of 2-chloro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-nitrobenzamide?
2-chloro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-nitrobenzamide has a molecular weight of 475.96 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-nitrobenzamide is sourced from PubChem (CID 16901573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).